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Showing metabocard for N,N-Dimethylaniline (HMDB0001020)

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enzymes (6) Show 6 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:15:24 UTC
HMDB IDHMDB0001020
Secondary Accession Numbers
  • HMDB01020
Metabolite Identification
Common NameN,N-Dimethylaniline
DescriptionN,N-Dimethylaniline, also known as dimethylaminobenzene or dimethylphenylamine, belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group. N,N-dimethylaniline is a tertiary amine that is aniline in which the amino hydrogens are replaced by two methyl groups. It is a tertiary amine and a dimethylaniline. N,N-dimethylaniline appears as a yellow to brown colored oily liquid with a fishlike odor. It is less dense than water and insoluble in water. Its flash point is 150 °F, and is toxic by ingestion, inhalation, and skin absorption. N,N-Dimethylaniline was used to make dyes and as a solvent. Outside of the human body, N,N-Dimethylaniline has been detected, but not quantified in several different foods, such as common mushrooms, strawberries, feijoa, limes, and black-eyed pea.
Structure
Data?1676999724
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001020 (N,N-Dimethylaniline)


  Mrv1652305271900232D          

  9  9  0  0  0  0            999 V2000
    0.0000    0.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114   -0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037    1.0051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114   -1.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -1.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7039    1.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
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3D MOL for HMDB0001020 (N,N-Dimethylaniline)

HMDB0001020
     RDKit          3D
N,N-Dimethylaniline
 20 20  0  0  0  0  0  0  0  0999 V2000
    1.7363    1.2825    1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087    0.1769    0.2166 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866   -0.7033   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850   -0.0189   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410    0.8187    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3923    0.6482    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493   -0.3882   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891   -1.2215   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396   -1.0571   -0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413    1.3024    2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543    2.2429    0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7873    1.1377    1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4853   -0.4455   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903   -1.7818   -0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2605   -0.6254    0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727    1.6426    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323    1.3105    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9010   -0.5582   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2462   -2.0373   -1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979   -1.7251   -1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
M  END
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3D SDF for HMDB0001020 (N,N-Dimethylaniline)


  Mrv1652305271900232D          

  9  9  0  0  0  0            999 V2000
    0.0000    0.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114   -0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037    1.0051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114   -1.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -1.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7039    1.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001020

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3

> <INCHI_KEY>
JLTDJTHDQAWBAV-UHFFFAOYSA-N

> <FORMULA>
C8H11N

> <MOLECULAR_WEIGHT>
121.1796

> <EXACT_MASS>
121.089149357

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.313161482170822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,N-dimethylaniline

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.0812896746666665

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.02458858699553

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
40.486599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethylaniline

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0001020 (N,N-Dimethylaniline)

HMDB0001020
     RDKit          3D
N,N-Dimethylaniline
 20 20  0  0  0  0  0  0  0  0999 V2000
    1.7363    1.2825    1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087    0.1769    0.2166 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866   -0.7033   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850   -0.0189   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410    0.8187    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3923    0.6482    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493   -0.3882   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891   -1.2215   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396   -1.0571   -0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413    1.3024    2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543    2.2429    0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7873    1.1377    1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4853   -0.4455   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903   -1.7818   -0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2605   -0.6254    0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727    1.6426    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323    1.3105    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9010   -0.5582   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2462   -2.0373   -1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979   -1.7251   -1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
M  END
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PDB for HMDB0001020 (N,N-Dimethylaniline)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       0.000   0.344   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.328  -0.414   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.335  -0.414   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -0.007   1.876   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.328  -1.960   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.335  -1.960   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.314   2.642   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.335   2.635   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -2.740   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    1    7    8                                                  
CONECT    5    2    9                                                       
CONECT    6    3    9                                                       
CONECT    7    4                                                            
CONECT    8    4                                                            
CONECT    9    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0001020 (N,N-Dimethylaniline)

COMPND    HMDB0001020
HETATM    1  C1  UNL     1       1.736   1.283   1.051  1.00  0.00           C  
HETATM    2  N1  UNL     1       1.309   0.177   0.217  1.00  0.00           N  
HETATM    3  C2  UNL     1       2.287  -0.703  -0.351  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.085  -0.019  -0.028  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.041   0.819   0.511  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.392   0.648   0.288  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.849  -0.388  -0.499  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.889  -1.222  -1.034  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.540  -1.057  -0.815  1.00  0.00           C  
HETATM   10  H1  UNL     1       1.141   1.302   2.009  1.00  0.00           H  
HETATM   11  H2  UNL     1       1.554   2.243   0.562  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.787   1.138   1.373  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.485  -0.445  -1.429  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.990  -1.782  -0.275  1.00  0.00           H  
HETATM   15  H6  UNL     1       3.261  -0.625   0.168  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.673   1.643   1.136  1.00  0.00           H  
HETATM   17  H8  UNL     1      -3.132   1.310   0.715  1.00  0.00           H  
HETATM   18  H9  UNL     1      -3.901  -0.558  -0.699  1.00  0.00           H  
HETATM   19  H10 UNL     1      -2.246  -2.037  -1.653  1.00  0.00           H  
HETATM   20  H11 UNL     1       0.198  -1.725  -1.247  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    4
CONECT    3   13   14   15
CONECT    4    5    5    9
CONECT    5    6   16
CONECT    6    7    7   17
CONECT    7    8   18
CONECT    8    9    9   19
CONECT    9   20
END
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SMILES for HMDB0001020 (N,N-Dimethylaniline)

CN(C)C1=CC=CC=C1
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INCHI for HMDB0001020 (N,N-Dimethylaniline)

InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
DimethylaminobenzeneChEBI
DimethylanilineChEBI
DimethylphenylamineChEBI
N,N-Dimethyl-N-phenylamineChEBI
N,N-DimethylbenzenamineChEBI
N,N-DimethylbenzeneamineChEBI
N,N-DimethylphenylamineChEBI
N,N-(Dimethylamino)benzeneHMDB
N,N-Dimethyl-benzenamineHMDB
N,N-Dimethylaniline sulfate (1:1)HMDB
N,N-Dimethylaniline hydrochlorideHMDB
N,N-Dimethylaniline hydroiodideHMDB
Chemical FormulaC8H11N
Average Molecular Weight121.1796
Monoisotopic Molecular Weight121.089149357
IUPAC NameN,N-dimethylaniline
Traditional Namedimethylaniline
CAS Registry Number121-69-7
SMILES
CN(C)C1=CC=CC=C1
InChI Identifier
InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3
InChI KeyJLTDJTHDQAWBAV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentDialkylarylamines
Alternative Parents
Substituents
  • Aniline or substituted anilines
  • Dialkylarylamine
  • Benzenoid
  • Monocyclic benzene moiety
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Environmental role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point2.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.45 mg/mLNot Available
LogP2.31HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility14.4 g/LALOGPS
logP2.05ALOGPS
logP2.08ChemAxon
logS-0.92ALOGPS
pKa (Strongest Basic)5.02ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.49 m³·mol⁻¹ChemAxon
Polarizability14.31 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+125.23231661259
DarkChem[M-H]-121.55331661259
AllCCS[M+H]+122.95832859911
AllCCS[M-H]-123.80832859911
DeepCCS[M+H]+125.18930932474
DeepCCS[M-H]-122.08130932474
DeepCCS[M-2H]-158.97130932474
DeepCCS[M+Na]+134.03930932474
AllCCS[M+H]+123.032859911
AllCCS[M+H-H2O]+118.132859911
AllCCS[M+NH4]+127.532859911
AllCCS[M+Na]+128.832859911
AllCCS[M-H]-123.832859911
AllCCS[M+Na-2H]-126.032859911
AllCCS[M+HCOO]-128.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 4.25 minutes32390414
Predicted by Siyang on May 30, 202213.3917 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.1 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid29.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1848.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid485.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid166.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid303.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid86.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid448.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid442.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)133.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1198.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid339.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1223.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid351.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid332.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate524.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA360.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water53.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N,N-DimethylanilineCN(C)C1=CC=CC=C11602.0Standard polar33892256
N,N-DimethylanilineCN(C)C1=CC=CC=C11086.0Standard non polar33892256
N,N-DimethylanilineCN(C)C1=CC=CC=C11101.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - N,N-Dimethylaniline EI-B (Non-derivatized)splash10-00di-1900000000-544ffdcec51667ffcedc2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N,N-Dimethylaniline EI-B (Non-derivatized)splash10-00di-5900000000-85d8ed115885f58b6fc32017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N,N-Dimethylaniline EI-B (Non-derivatized)splash10-00di-4900000000-aa16d184617720dbb41e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N,N-Dimethylaniline EI-B (Non-derivatized)splash10-00di-1900000000-544ffdcec51667ffcedc2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N,N-Dimethylaniline EI-B (Non-derivatized)splash10-00di-5900000000-85d8ed115885f58b6fc32018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N,N-Dimethylaniline EI-B (Non-derivatized)splash10-00di-4900000000-aa16d184617720dbb41e2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N,N-Dimethylaniline GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fr-9800000000-752b8f87fc8a8e13c74e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N,N-Dimethylaniline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - N,N-Dimethylaniline Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-00di-0900000000-5b63cd88da62acd2d77f2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N,N-Dimethylaniline Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-0a4i-0900000000-31c3fe91c89abc5104e62012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N,N-Dimethylaniline Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-004i-9200000000-f36bb1867752d2b67e262012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N,N-Dimethylaniline EI-B (HITACHI RMU-6L) , Positive-QTOFsplash10-00di-1900000000-544ffdcec51667ffcedc2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N,N-Dimethylaniline EI-B (HITACHI M-80) , Positive-QTOFsplash10-00di-5900000000-60173199ae4aeb84fe4e2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N,N-Dimethylaniline EI-B (HITACHI RMU-7M) , Positive-QTOFsplash10-00di-4900000000-7a8c56c9a1e9045715762012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N,N-Dimethylaniline LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive-QTOFsplash10-00di-0900000000-3cec8f9949b4ca1fda592012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N,N-Dimethylaniline LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive-QTOFsplash10-0a4i-0900000000-1402f1580a4bb8ce51352012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N,N-Dimethylaniline LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive-QTOFsplash10-0a4i-0900000000-e2755a3a974bacd7cdf12012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N,N-Dimethylaniline LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive-QTOFsplash10-0a4i-1900000000-0c939551fc3df29403612012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N,N-Dimethylaniline LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive-QTOFsplash10-056r-9500000000-d7dca8a17ef3b18f33fd2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N,N-Dimethylaniline LC-ESI-QQ , positive-QTOFsplash10-00di-0900000000-3cec8f9949b4ca1fda592017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N,N-Dimethylaniline LC-ESI-QQ , positive-QTOFsplash10-0a4i-0900000000-1402f1580a4bb8ce51352017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N,N-Dimethylaniline LC-ESI-QQ , positive-QTOFsplash10-0a4i-0900000000-e2755a3a974bacd7cdf12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N,N-Dimethylaniline LC-ESI-QQ , positive-QTOFsplash10-0a4i-1900000000-16e4e0636e50a518e5d82017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N,N-Dimethylaniline LC-ESI-QQ , positive-QTOFsplash10-056r-9500000000-d7dca8a17ef3b18f33fd2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N,N-Dimethylaniline ESI-ITFT , positive-QTOFsplash10-05fr-0900000000-3ec538cca951e02fbdaf2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N,N-Dimethylaniline ESI-ITFT , positive-QTOFsplash10-0a4i-0900000000-5eac91b9a66c991ecb552017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N,N-Dimethylaniline ESI-ITFT , positive-QTOFsplash10-0a4i-0900000000-9fb824808e9ca4c6dcff2017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N-Dimethylaniline 10V, Positive-QTOFsplash10-00di-0900000000-b3487e6b57de233c58722015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N-Dimethylaniline 20V, Positive-QTOFsplash10-00di-0900000000-417b2289cb697ca4ac572015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N-Dimethylaniline 40V, Positive-QTOFsplash10-0zmi-9500000000-a5d45941d30346a15ebc2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N-Dimethylaniline 10V, Negative-QTOFsplash10-00di-0900000000-cc4c1f59bd103642f74c2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N-Dimethylaniline 20V, Negative-QTOFsplash10-00di-1900000000-9eceba6cab47009c78282015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N-Dimethylaniline 40V, Negative-QTOFsplash10-0umi-6900000000-b85e09230bdd448d6ee52015-05-27Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue Locations
  • Intestine
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB005128
KNApSAcK IDNot Available
Chemspider ID924
KEGG Compound IDC02846
BioCyc IDNN-DIMETHYLANILINE
BiGG IDNot Available
Wikipedia LinkDimethylaniline
METLIN ID5949
PubChem Compound949
PDB IDNot Available
ChEBI ID16269
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceLi, Guo-tao; Guan, Nai-jia; Zhang, Huai-bin; Liu, Shu-quan. Synthesis of N, N-dimethylaniline by aniline and methanol over b zeolite catalyst. Shiyou Huagong (2002), 31(2), 81-83.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. DeBruin LS, Josephy PD, Pawliszyn JB: Solid-phase microextraction of monocyclic aromatic amines from biological fluids. Anal Chem. 1998 May 1;70(9):1986-92. [PubMed:9599591 ]
  2. Berckmans RJ, Boer P: An inexpensive method for sensitive enzymatic determination of oxalate in urine and plasma. Clin Chem. 1988 Jul;34(7):1451-5. [PubMed:3390916 ]
  3. Raza H, Bhagwat SV, John A: Flavin-containing monooxygenase activity in camel tissues: comparison with rat and human liver enzymes. Comp Biochem Physiol C Toxicol Pharmacol. 2004 Dec;139(4):289-93. [PubMed:15683840 ]
  4. Headley JV, Maxwell DB, Swyngedouw C, Purdy JR: Determination of combined residues of metalaxyl and 2,6-dimethylaniline metabolites in urine by gas chromatography/mass spectrometry. J AOAC Int. 1996 Jan-Feb;79(1):117-23. [PubMed:8620103 ]

Enzymes

Enzyme Details
1. Dimethylaniline monooxygenase [N-oxide-forming] 5
General function:
Involved in flavin-containing monooxygenase activity
Specific function:
In contrast with other forms of FMO it does not seem to be a drug-metabolizing enzyme.
Gene Name:
FMO5
Uniprot ID:
P49326
Molecular weight:
32480.04
Reactions
N,N-Dimethylaniline + NADPH + Oxygen → Dimethylaniline-N-oxide + NADP + Waterdetails
Enzyme Details
2. Dimethylaniline monooxygenase [N-oxide-forming] 2
General function:
Involved in flavin-containing monooxygenase activity
Specific function:
Catalyzes the N-oxidation of certain primary alkylamines to their oximes via an N-hydroxylamine intermediate. Inactive toward certain tertiary amines, such as imipramine or chloropromazine. Can catalyze the S-oxidation of methimazole. The truncated form is catalytically inactive.
Gene Name:
FMO2
Uniprot ID:
Q99518
Molecular weight:
53643.29
Reactions
N,N-Dimethylaniline + NADPH + Oxygen → Dimethylaniline-N-oxide + NADP + Waterdetails
Enzyme Details
3. Dimethylaniline monooxygenase [N-oxide-forming] 4
General function:
Involved in flavin-containing monooxygenase activity
Specific function:
This protein is involved in the oxidative metabolism of a variety of xenobiotics such as drugs and pesticides.
Gene Name:
FMO4
Uniprot ID:
P31512
Molecular weight:
63342.055
Reactions
N,N-Dimethylaniline + NADPH + Oxygen → Dimethylaniline-N-oxide + NADP + Waterdetails
Enzyme Details
4. Dimethylaniline monooxygenase [N-oxide-forming] 3
General function:
Involved in flavin-containing monooxygenase activity
Specific function:
Involved in the oxidative metabolism of a variety of xenobiotics such as drugs and pesticides. It N-oxygenates primary aliphatic alkylamines as well as secondary and tertiary amines. Plays an important role in the metabolism of trimethylamine (TMA), via the production of TMA N-oxide (TMAO). Is also able to perform S-oxidation when acting on sulfide compounds.
Gene Name:
FMO3
Uniprot ID:
P31513
Molecular weight:
60032.975
Reactions
N,N-Dimethylaniline + NADPH + Oxygen → Dimethylaniline-N-oxide + NADP + Waterdetails
Enzyme Details
5. Dimethylaniline monooxygenase [N-oxide-forming] 1
General function:
Involved in flavin-containing monooxygenase activity
Specific function:
This protein is involved in the oxidative metabolism of a variety of xenobiotics such as drugs and pesticides. Form I catalyzes the N-oxygenation of secondary and tertiary amines.
Gene Name:
FMO1
Uniprot ID:
Q01740
Molecular weight:
60310.285
Reactions
N,N-Dimethylaniline + NADPH + Oxygen → Dimethylaniline-N-oxide + NADP + Waterdetails
Enzyme Details
6. Putative dimethylaniline monooxygenase [N-oxide-forming] 6
General function:
Involved in flavin-containing monooxygenase activity
Specific function:
It is probable that this protein is only produced in very small quantity or not at all as the gene coding for it seems to be unable to produce full length transcripts.
Gene Name:
FMO6P
Uniprot ID:
O60774
Molecular weight:
Not Available
Reactions
N,N-Dimethylaniline + NADPH + Oxygen → Dimethylaniline-N-oxide + NADP + Waterdetails