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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:59:06 UTC

Update Date

2021-09-26 22:56:22 UTC

HMDB ID

HMDB0246964

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine

Description

(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system. Based on a literature review very few articles have been published on (S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). (s)-n1-((1h-benzo[d]imidazol-2-yl)methyl)-n1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112101592D          

 26 29  0  0  0  0            999 V2000
    4.6184   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -2.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -4.4270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415   -5.1806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284   -5.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284   -6.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139   -6.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -6.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -5.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139   -5.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854   -4.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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  8  9  1  0  0  0  0
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  4 10  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 26  1  0  0  0  0
M  END

HMDB0246964
     RDKit          3D
(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl...
 53 56  0  0  0  0  0  0  0  0999 V2000
   -2.5515    4.8485    0.7312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211    3.7504    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965    2.9536    1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796    1.7703    0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2406    0.8373    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272   -0.3712   -0.4805 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174   -0.2505   -1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.4803   -1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151    1.4514   -1.9257 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543    1.8854   -1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1552    2.8458   -1.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2754    3.0993   -0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4706    2.3674    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399    1.4086    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    1.1619   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    0.2999   -0.1385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087   -1.4873   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036   -1.6343    1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951   -2.2770    1.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758   -3.4323    0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248   -3.7978   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453   -5.1214   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8976   -5.5178   -1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777   -4.5362   -1.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743   -3.2537   -1.4571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -2.8280   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2196    4.4889    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704    5.4526    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228    3.1095   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304    4.1800   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982    3.6620    1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436    2.6275    1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572    1.3221    1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4282    2.2340    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6696    1.3615   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180    0.5583    0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915    0.3705   -2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392   -1.1772   -2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351    3.4438   -2.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9845    3.8621   -1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3553    2.5805    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2980   -0.3607    0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4140   -1.3018   -0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2260   -0.6666    1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196   -2.2729    1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3837   -1.4811    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102   -2.6135    2.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9244   -3.2632    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1422   -4.3427    1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252   -5.8658    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067   -6.5706   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6795   -4.8464   -2.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 16  8  1  0
 26 17  1  0
 15 10  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  7 37  1  0
  7 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
M  END


  Mrv1652309112101592D          

 26 29  0  0  0  0            999 V2000
    4.6184   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -2.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -4.4270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415   -5.1806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284   -5.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284   -6.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139   -6.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -6.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -5.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139   -5.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854   -4.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246964

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCCN(CC1=NC2=CC=CC=C2N1)C1CCCC2=C1N=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)

> <INCHI_KEY>
WVLHHLRVNDMIAR-UHFFFAOYSA-N

> <FORMULA>
C21H27N5

> <MOLECULAR_WEIGHT>
349.482

> <EXACT_MASS>
349.226645889

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
41.05956262953399

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-aminobutyl)-N-[(1H-1,3-benzodiazol-2-yl)methyl]-5,6,7,8-tetrahydroquinolin-8-amine

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.6122337468833403

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.502338917180023

> <JCHEM_PKA_STRONGEST_BASIC>
10.18208763120126

> <JCHEM_POLAR_SURFACE_AREA>
70.83000000000001

> <JCHEM_REFRACTIVITY>
104.48840000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-aminobutyl)-N-(1H-1,3-benzodiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246964
     RDKit          3D
(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl...
 53 56  0  0  0  0  0  0  0  0999 V2000
   -2.5515    4.8485    0.7312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211    3.7504    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965    2.9536    1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796    1.7703    0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2406    0.8373    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272   -0.3712   -0.4805 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174   -0.2505   -1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.4803   -1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151    1.4514   -1.9257 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543    1.8854   -1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1552    2.8458   -1.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2754    3.0993   -0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4706    2.3674    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399    1.4086    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    1.1619   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    0.2999   -0.1385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087   -1.4873   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036   -1.6343    1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951   -2.2770    1.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758   -3.4323    0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248   -3.7978   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453   -5.1214   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8976   -5.5178   -1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777   -4.5362   -1.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743   -3.2537   -1.4571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -2.8280   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2196    4.4889    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704    5.4526    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228    3.1095   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304    4.1800   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982    3.6620    1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436    2.6275    1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572    1.3221    1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4282    2.2340    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6696    1.3615   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180    0.5583    0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915    0.3705   -2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392   -1.1772   -2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351    3.4438   -2.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9845    3.8621   -1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3553    2.5805    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7132    0.8565    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980   -0.3607    0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4140   -1.3018   -0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2260   -0.6666    1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196   -2.2729    1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3837   -1.4811    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102   -2.6135    2.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9244   -3.2632    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1422   -4.3427    1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252   -5.8658    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067   -6.5706   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6795   -4.8464   -2.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 16  8  1  0
 26 17  1  0
 15 10  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  7 37  1  0
  7 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       8.621  -1.595   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.851  -2.929   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.621  -4.263   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.161  -4.263   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.931  -2.929   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.161  -1.595   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.471  -2.929   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.241  -4.263   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.471  -5.596   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      10.931  -5.596   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       7.851  -5.596   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       6.311  -5.596   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.541  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.231  -8.264   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       1.691  -8.264   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       8.621  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.851  -8.264   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       8.477  -9.671   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       7.333 -10.701   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.333 -12.241   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.999 -13.011   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.666 -12.241   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.666 -10.701   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.999  -9.931   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       6.319  -8.425   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    3   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   11   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20   26                                                  
CONECT   26   25   18                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0246964
HETATM    1  N1  UNL     1      -2.551   4.849   0.731  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.821   3.750   0.117  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.197   2.954   1.233  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.380   1.770   0.766  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.241   0.837   0.009  1.00  0.00           C  
HETATM    6  N2  UNL     1      -0.627  -0.371  -0.481  1.00  0.00           N  
HETATM    7  C5  UNL     1       0.317  -0.250  -1.483  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.566   0.480  -1.187  1.00  0.00           C  
HETATM    9  N3  UNL     1       2.115   1.451  -1.926  1.00  0.00           N  
HETATM   10  C7  UNL     1       3.254   1.885  -1.365  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.155   2.846  -1.738  1.00  0.00           C  
HETATM   12  C9  UNL     1       5.275   3.099  -0.956  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.471   2.367   0.208  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.540   1.409   0.550  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.435   1.162  -0.226  1.00  0.00           C  
HETATM   16  N4  UNL     1       2.377   0.300  -0.139  1.00  0.00           N  
HETATM   17  C13 UNL     1      -1.309  -1.487  -0.095  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.304  -1.634   1.437  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.595  -2.277   1.824  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.976  -3.432   0.950  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.925  -3.798  -0.049  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.845  -5.121  -0.401  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.898  -5.518  -1.311  1.00  0.00           C  
HETATM   24  C20 UNL     1      -0.078  -4.536  -1.816  1.00  0.00           C  
HETATM   25  N5  UNL     1      -0.174  -3.254  -1.457  1.00  0.00           N  
HETATM   26  C21 UNL     1      -1.061  -2.828  -0.594  1.00  0.00           C  
HETATM   27  H1  UNL     1      -3.220   4.489   1.450  1.00  0.00           H  
HETATM   28  H2  UNL     1      -1.870   5.453   1.227  1.00  0.00           H  
HETATM   29  H3  UNL     1      -2.523   3.110  -0.487  1.00  0.00           H  
HETATM   30  H4  UNL     1      -1.030   4.180  -0.536  1.00  0.00           H  
HETATM   31  H5  UNL     1      -0.598   3.662   1.842  1.00  0.00           H  
HETATM   32  H6  UNL     1      -2.044   2.628   1.892  1.00  0.00           H  
HETATM   33  H7  UNL     1       0.057   1.322   1.677  1.00  0.00           H  
HETATM   34  H8  UNL     1       0.428   2.234   0.119  1.00  0.00           H  
HETATM   35  H9  UNL     1      -1.670   1.361  -0.888  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.118   0.558   0.625  1.00  0.00           H  
HETATM   37  H11 UNL     1      -0.192   0.370  -2.306  1.00  0.00           H  
HETATM   38  H12 UNL     1       0.539  -1.177  -2.076  1.00  0.00           H  
HETATM   39  H13 UNL     1       4.035   3.444  -2.650  1.00  0.00           H  
HETATM   40  H14 UNL     1       5.984   3.862  -1.259  1.00  0.00           H  
HETATM   41  H15 UNL     1       6.355   2.580   0.807  1.00  0.00           H  
HETATM   42  H16 UNL     1       4.713   0.857   1.454  1.00  0.00           H  
HETATM   43  H17 UNL     1       2.298  -0.361   0.658  1.00  0.00           H  
HETATM   44  H18 UNL     1      -2.414  -1.302  -0.325  1.00  0.00           H  
HETATM   45  H19 UNL     1      -1.226  -0.667   1.939  1.00  0.00           H  
HETATM   46  H20 UNL     1      -0.420  -2.273   1.690  1.00  0.00           H  
HETATM   47  H21 UNL     1      -3.384  -1.481   1.809  1.00  0.00           H  
HETATM   48  H22 UNL     1      -2.510  -2.614   2.871  1.00  0.00           H  
HETATM   49  H23 UNL     1      -3.924  -3.263   0.405  1.00  0.00           H  
HETATM   50  H24 UNL     1      -3.142  -4.343   1.583  1.00  0.00           H  
HETATM   51  H25 UNL     1      -2.525  -5.866   0.032  1.00  0.00           H  
HETATM   52  H26 UNL     1      -0.807  -6.571  -1.616  1.00  0.00           H  
HETATM   53  H27 UNL     1       0.679  -4.846  -2.541  1.00  0.00           H  
CONECT    1    2   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   17
CONECT    7    8   37   38
CONECT    8    9    9   16
CONECT    9   10
CONECT   10   11   11   15
CONECT   11   12   39
CONECT   12   13   13   40
CONECT   13   14   41
CONECT   14   15   15   42
CONECT   15   16
CONECT   16   43
CONECT   17   18   26   44
CONECT   18   19   45   46
CONECT   19   20   47   48
CONECT   20   21   49   50
CONECT   21   22   22   26
CONECT   22   23   51
CONECT   23   24   24   52
CONECT   24   25   53
CONECT   25   26   26
END

HMDB0246964
     RDKit          3D
(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl...
 53 56  0  0  0  0  0  0  0  0999 V2000
   -2.5515    4.8485    0.7312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211    3.7504    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965    2.9536    1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796    1.7703    0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2406    0.8373    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272   -0.3712   -0.4805 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174   -0.2505   -1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.4803   -1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151    1.4514   -1.9257 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543    1.8854   -1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1552    2.8458   -1.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2754    3.0993   -0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4706    2.3674    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399    1.4086    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    1.1619   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    0.2999   -0.1385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087   -1.4873   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036   -1.6343    1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951   -2.2770    1.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758   -3.4323    0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248   -3.7978   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453   -5.1214   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8976   -5.5178   -1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777   -4.5362   -1.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743   -3.2537   -1.4571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -2.8280   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2196    4.4889    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704    5.4526    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228    3.1095   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304    4.1800   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982    3.6620    1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436    2.6275    1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572    1.3221    1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4282    2.2340    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6696    1.3615   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180    0.5583    0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915    0.3705   -2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392   -1.1772   -2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351    3.4438   -2.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9845    3.8621   -1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3553    2.5805    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7132    0.8565    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980   -0.3607    0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4140   -1.3018   -0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2260   -0.6666    1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196   -2.2729    1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3837   -1.4811    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102   -2.6135    2.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9244   -3.2632    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1422   -4.3427    1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252   -5.8658    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067   -6.5706   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6795   -4.8464   -2.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 16  8  1  0
 26 17  1  0
 15 10  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  7 37  1  0
  7 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₇N₅

Average Molecular Weight

349.482

Monoisotopic Molecular Weight

349.226645889

IUPAC Name

N-(4-aminobutyl)-N-[(1H-1,3-benzodiazol-2-yl)methyl]-5,6,7,8-tetrahydroquinolin-8-amine

Traditional Name

N-(4-aminobutyl)-N-(1H-1,3-benzodiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine

CAS Registry Number

Not Available

SMILES

NCCCCN(CC1=NC2=CC=CC=C2N1)C1CCCC2=C1N=CC=C2

InChI Identifier

InChI=1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)

InChI Key

WVLHHLRVNDMIAR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Aminoquinolines and derivatives

Direct Parent

Aminoquinolines and derivatives

Alternative Parents

Substituents

Aminoquinoline
Tetrahydroquinoline
Benzimidazole
Aralkylamine
Pyridine
Benzenoid
Imidazole
Heteroaromatic compound
Azole
Tertiary aliphatic amine
Tertiary amine
Azacycle
Amine
Primary amine
Organonitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.61	ALOGPS
logP	2.61	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.5	ChemAxon
pKa (Strongest Basic)	10.18	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	104.49 m³·mol⁻¹	ChemAxon
Polarizability	41.06 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	186.13	30932474
DeepCCS	[M-H]-	183.772	30932474
DeepCCS	[M-2H]-	216.861	30932474
DeepCCS	[M+Na]+	192.224	30932474
AllCCS	[M+H]+	185.4	32859911
AllCCS	[M+H-H2O]+	182.7	32859911
AllCCS	[M+NH4]+	187.8	32859911
AllCCS	[M+Na]+	188.4	32859911
AllCCS	[M-H]-	181.7	32859911
AllCCS	[M+Na-2H]-	181.7	32859911
AllCCS	[M+HCOO]-	181.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.3587 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.38 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	425.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	175.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	123.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	163.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	79.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	293.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	295.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1127.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	620.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	53.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	512.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	155.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	248.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	835.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	612.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	384.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine	NCCCCN(CC1=NC2=CC=CC=C2N1)C1CCCC2=C1N=CC=C2	4204.2	Standard polar	33892256
(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine	NCCCCN(CC1=NC2=CC=CC=C2N1)C1CCCC2=C1N=CC=C2	3231.3	Standard non polar	33892256
(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine	NCCCCN(CC1=NC2=CC=CC=C2N1)C1CCCC2=C1N=CC=C2	3226.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine,1TMS,isomer #1	C[Si](C)(C)NCCCCN(CC1=NC2=CC=CC=C2[NH]1)C1CCCC2=CC=CN=C21	3406.2	Semi standard non polar	33892256
(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine,1TMS,isomer #1	C[Si](C)(C)NCCCCN(CC1=NC2=CC=CC=C2[NH]1)C1CCCC2=CC=CN=C21	3301.1	Standard non polar	33892256
(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine,1TMS,isomer #1	C[Si](C)(C)NCCCCN(CC1=NC2=CC=CC=C2[NH]1)C1CCCC2=CC=CN=C21	4426.7	Standard polar	33892256
(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine,1TMS,isomer #2	C[Si](C)(C)N1C(CN(CCCCN)C2CCCC3=CC=CN=C32)=NC2=CC=CC=C21	3373.6	Semi standard non polar	33892256
(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine,1TMS,isomer #2	C[Si](C)(C)N1C(CN(CCCCN)C2CCCC3=CC=CN=C32)=NC2=CC=CC=C21	3242.8	Standard non polar	33892256
(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine,1TMS,isomer #2	C[Si](C)(C)N1C(CN(CCCCN)C2CCCC3=CC=CN=C32)=NC2=CC=CC=C21	4533.0	Standard polar	33892256
(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine,2TMS,isomer #1	C[Si](C)(C)N(CCCCN(CC1=NC2=CC=CC=C2[NH]1)C1CCCC2=CC=CN=C21)[Si](C)(C)C	3542.1	Semi standard non polar	33892256
(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine,2TMS,isomer #1	C[Si](C)(C)N(CCCCN(CC1=NC2=CC=CC=C2[NH]1)C1CCCC2=CC=CN=C21)[Si](C)(C)C	3540.4	Standard non polar	33892256
(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine,2TMS,isomer #1	C[Si](C)(C)N(CCCCN(CC1=NC2=CC=CC=C2[NH]1)C1CCCC2=CC=CN=C21)[Si](C)(C)C	4366.0	Standard polar	33892256
(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine,2TMS,isomer #2	C[Si](C)(C)NCCCCN(CC1=NC2=CC=CC=C2N1[Si](C)(C)C)C1CCCC2=CC=CN=C21	3420.9	Semi standard non polar	33892256
(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine,2TMS,isomer #2	C[Si](C)(C)NCCCCN(CC1=NC2=CC=CC=C2N1[Si](C)(C)C)C1CCCC2=CC=CN=C21	3343.1	Standard non polar	33892256
(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine,2TMS,isomer #2	C[Si](C)(C)NCCCCN(CC1=NC2=CC=CC=C2N1[Si](C)(C)C)C1CCCC2=CC=CN=C21	4182.4	Standard polar	33892256
(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine,3TMS,isomer #1	C[Si](C)(C)N(CCCCN(CC1=NC2=CC=CC=C2N1[Si](C)(C)C)C1CCCC2=CC=CN=C21)[Si](C)(C)C	3584.8	Semi standard non polar	33892256
(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine,3TMS,isomer #1	C[Si](C)(C)N(CCCCN(CC1=NC2=CC=CC=C2N1[Si](C)(C)C)C1CCCC2=CC=CN=C21)[Si](C)(C)C	3551.6	Standard non polar	33892256
(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine,3TMS,isomer #1	C[Si](C)(C)N(CCCCN(CC1=NC2=CC=CC=C2N1[Si](C)(C)C)C1CCCC2=CC=CN=C21)[Si](C)(C)C	4080.1	Standard polar	33892256
(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCN(CC1=NC2=CC=CC=C2[NH]1)C1CCCC2=CC=CN=C21	3628.1	Semi standard non polar	33892256
(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCN(CC1=NC2=CC=CC=C2[NH]1)C1CCCC2=CC=CN=C21	3580.9	Standard non polar	33892256
(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCN(CC1=NC2=CC=CC=C2[NH]1)C1CCCC2=CC=CN=C21	4496.9	Standard polar	33892256
(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(CN(CCCCN)C2CCCC3=CC=CN=C32)=NC2=CC=CC=C21	3580.2	Semi standard non polar	33892256
(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(CN(CCCCN)C2CCCC3=CC=CN=C32)=NC2=CC=CC=C21	3499.6	Standard non polar	33892256
(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(CN(CCCCN)C2CCCC3=CC=CN=C32)=NC2=CC=CC=C21	4568.2	Standard polar	33892256
(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCN(CC1=NC2=CC=CC=C2[NH]1)C1CCCC2=CC=CN=C21)[Si](C)(C)C(C)(C)C	3991.4	Semi standard non polar	33892256
(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCN(CC1=NC2=CC=CC=C2[NH]1)C1CCCC2=CC=CN=C21)[Si](C)(C)C(C)(C)C	4008.6	Standard non polar	33892256
(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCN(CC1=NC2=CC=CC=C2[NH]1)C1CCCC2=CC=CN=C21)[Si](C)(C)C(C)(C)C	4401.0	Standard polar	33892256
(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCN(CC1=NC2=CC=CC=C2N1[Si](C)(C)C(C)(C)C)C1CCCC2=CC=CN=C21	3835.6	Semi standard non polar	33892256
(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCN(CC1=NC2=CC=CC=C2N1[Si](C)(C)C(C)(C)C)C1CCCC2=CC=CN=C21	3852.0	Standard non polar	33892256
(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCN(CC1=NC2=CC=CC=C2N1[Si](C)(C)C(C)(C)C)C1CCCC2=CC=CN=C21	4258.8	Standard polar	33892256
(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCN(CC1=NC2=CC=CC=C2N1[Si](C)(C)C(C)(C)C)C1CCCC2=CC=CN=C21)[Si](C)(C)C(C)(C)C	4204.4	Semi standard non polar	33892256
(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCN(CC1=NC2=CC=CC=C2N1[Si](C)(C)C(C)(C)C)C1CCCC2=CC=CN=C21)[Si](C)(C)C(C)(C)C	4232.9	Standard non polar	33892256
(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCN(CC1=NC2=CC=CC=C2N1[Si](C)(C)C(C)(C)C)C1CCCC2=CC=CN=C21)[Si](C)(C)C(C)(C)C	4178.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-7942000000-d1abef3c67dadc0819ed	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine 10V, Positive-QTOF	splash10-0udi-0309000000-faa70a5f1e140cd2af7a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine 20V, Positive-QTOF	splash10-0f89-0219000000-02cd8da6ca84463454c3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine 40V, Positive-QTOF	splash10-001i-2920000000-ed5dedcba6060c7dbc50	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine 10V, Negative-QTOF	splash10-0002-0009000000-6dccfe6f1f1aaeb6d09e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine 20V, Negative-QTOF	splash10-0002-0109000000-4d5975e205d6306a2469	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine 40V, Negative-QTOF	splash10-0002-0910000000-28cd84159afbb660ea8f	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8301538

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10126019

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine (HMDB0246964)

MOL for HMDB0246964 ((S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine)

3D MOL for HMDB0246964 ((S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine)

3D SDF for HMDB0246964 ((S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine)

3D-SDF for HMDB0246964 ((S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine)

PDB for HMDB0246964 ((S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine)

3D PDB for HMDB0246964 ((S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine)

SMILES for HMDB0246964 ((S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine)

INCHI for HMDB0246964 ((S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine)

Structure for HMDB0246964 ((S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine)

3D Structure for HMDB0246964 ((S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra