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Showing metabocard for 1,2 Diaminopropane (HMDB0013136)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2009-11-30 15:49:47 UTC
Update Date2023-02-21 17:17:55 UTC
HMDB IDHMDB0013136
Secondary Accession Numbers
  • HMDB13136
Metabolite Identification
Common Name1,2 Diaminopropane
Description1,2 diaminopropane, also known as 1,2-Propanediamine or 1-Methylethylenediamine, is classified as a member of the monoalkylamines. Monoalkylamines are organic compounds containing an primary aliphatic amine group. 1,2 diaminopropane is considered to be a soluble (in water) and a very strong basic compound. 1,2 diaminopropane can be found in blood and urine.
Structure
Data?1676999875
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013136 (1,2 Diaminopropane)


  Mrv1652303102016502D          

  5  4  0  0  0  0            999 V2000
    8.8510  -16.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759  -16.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0884  -17.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223  -15.4186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2046  -15.4186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
M  END
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3D MOL for HMDB0013136 (1,2 Diaminopropane)

HMDB0013136
     RDKit          3D
1,2 Diaminopropane
 15 14  0  0  0  0  0  0  0  0999 V2000
   -0.5191    1.0752   -0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996   -0.3969   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294   -0.9138    0.2314 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233   -0.6067    0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877   -0.1482    0.1367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    1.1655   -1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274    1.5681    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.6065   -0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452   -1.0054   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677   -0.1686    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4955   -1.0982    1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467   -1.6748    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4727   -0.0701    1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093    0.1148   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    0.5525    0.7791 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  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
M  END
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3D SDF for HMDB0013136 (1,2 Diaminopropane)


  Mrv1652303102016502D          

  5  4  0  0  0  0            999 V2000
    8.8510  -16.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759  -16.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0884  -17.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223  -15.4186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2046  -15.4186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013136

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(N)CN

> <INCHI_IDENTIFIER>
InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3

> <INCHI_KEY>
AOHJOMMDDJHIJH-UHFFFAOYSA-N

> <FORMULA>
C3H10N2

> <MOLECULAR_WEIGHT>
74.1249

> <EXACT_MASS>
74.08439833

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
8.938837949336087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propane-1,2-diamine

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
-1.0058676493333332

> <ALOGPS_LOGS>
0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.827353343386934

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
22.2874

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propylenediamine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0013136 (1,2 Diaminopropane)

HMDB0013136
     RDKit          3D
1,2 Diaminopropane
 15 14  0  0  0  0  0  0  0  0999 V2000
   -0.5191    1.0752   -0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996   -0.3969   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294   -0.9138    0.2314 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233   -0.6067    0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877   -0.1482    0.1367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    1.1655   -1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274    1.5681    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.6065   -0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452   -1.0054   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677   -0.1686    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4955   -1.0982    1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467   -1.6748    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4727   -0.0701    1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093    0.1148   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    0.5525    0.7791 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  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
M  END
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PDB for HMDB0013136 (1,2 Diaminopropane)

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      16.522 -30.491   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.062 -30.491   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.832 -31.824   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      15.535 -28.781   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      19.049 -28.781   0.000  0.00  0.00           N+0
CONECT    1    2    4                                                       
CONECT    2    1    3    5                                                  
CONECT    3    2                                                            
CONECT    4    1                                                            
CONECT    5    2                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0013136 (1,2 Diaminopropane)

COMPND    HMDB0013136
HETATM    1  C1  UNL     1      -0.519   1.075  -0.677  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.400  -0.397  -0.375  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.629  -0.914   0.231  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.723  -0.607   0.624  1.00  0.00           C  
HETATM    5  N2  UNL     1       1.988  -0.148   0.137  1.00  0.00           N  
HETATM    6  H1  UNL     1      -0.923   1.166  -1.713  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.227   1.568   0.024  1.00  0.00           H  
HETATM    8  H3  UNL     1       0.444   1.607  -0.641  1.00  0.00           H  
HETATM    9  H4  UNL     1      -0.245  -1.005  -1.291  1.00  0.00           H  
HETATM   10  H5  UNL     1      -2.368  -0.169   0.078  1.00  0.00           H  
HETATM   11  H6  UNL     1      -1.496  -1.098   1.260  1.00  0.00           H  
HETATM   12  H7  UNL     1       0.747  -1.675   0.862  1.00  0.00           H  
HETATM   13  H8  UNL     1       0.473  -0.070   1.562  1.00  0.00           H  
HETATM   14  H9  UNL     1       2.009   0.115  -0.859  1.00  0.00           H  
HETATM   15  H10 UNL     1       2.423   0.553   0.779  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    4    9
CONECT    3   10   11
CONECT    4    5   12   13
CONECT    5   14   15
END
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SMILES for HMDB0013136 (1,2 Diaminopropane)

CC(N)CN
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INCHI for HMDB0013136 (1,2 Diaminopropane)

InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,2-DiaminopropaneChEBI
1,2-PropanediamineChEBI
1-MethylethylenediamineChEBI
pnChEBI
1,2-Diaminopropane acetateMeSH
1,2-Diaminopropane dihydrochloride, (S)-isomerMeSH
1,2-Diaminopropane, (R)-isomerMeSH
1,2-Diaminopropane dihydrochloride, (R)-isomerMeSH
1,2-Diaminopropane diacetateMeSH
1,2-Diaminopropane, (S)-isomerMeSH
1,2-diamino-N-PropaneHMDB
1,2-PropylenediamineHMDB
1,2-TrimethylenediamineHMDB
2-AminopropylamineHMDB
Propane-1,2-diamineHMDB
Chemical FormulaC3H10N2
Average Molecular Weight74.1249
Monoisotopic Molecular Weight74.08439833
IUPAC Namepropane-1,2-diamine
Traditional Namepropylenediamine
CAS Registry NumberNot Available
SMILES
CC(N)CN
InChI Identifier
InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3
InChI KeyAOHJOMMDDJHIJH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentMonoalkylamines
Alternative Parents
Substituents
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility450 g/LALOGPS
logP-1.4ALOGPS
logP-1ChemAxon
logS0.78ALOGPS
pKa (Strongest Basic)9.83ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.04 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity22.29 m³·mol⁻¹ChemAxon
Polarizability8.94 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+112.63831661259
DarkChem[M-H]-105.80331661259
DeepCCS[M+H]+121.16130932474
DeepCCS[M-H]-119.25730932474
DeepCCS[M-2H]-154.88930932474
DeepCCS[M+Na]+129.42930932474
AllCCS[M+H]+122.232859911
AllCCS[M+H-H2O]+117.732859911
AllCCS[M+NH4]+126.332859911
AllCCS[M+Na]+127.632859911
AllCCS[M-H]-129.932859911
AllCCS[M+Na-2H]-135.632859911
AllCCS[M+HCOO]-141.832859911

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. 0.51 minutes32390414
Predicted by Siyang on May 30, 20227.9501 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.77 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid387.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid387.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid308.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid55.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid209.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid83.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid258.2 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 Acid222.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)836.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid528.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid34.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid510.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid195.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid303.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate757.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA612.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water334.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2 DiaminopropaneCC(N)CN1215.0Standard polar33892256
1,2 DiaminopropaneCC(N)CN617.2Standard non polar33892256
1,2 DiaminopropaneCC(N)CN685.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,2 Diaminopropane,1TMS,isomer #1CC(CN)N[Si](C)(C)C959.1Semi standard non polar33892256
1,2 Diaminopropane,1TMS,isomer #1CC(CN)N[Si](C)(C)C964.2Standard non polar33892256
1,2 Diaminopropane,1TMS,isomer #1CC(CN)N[Si](C)(C)C1560.8Standard polar33892256
1,2 Diaminopropane,1TMS,isomer #2CC(N)CN[Si](C)(C)C965.1Semi standard non polar33892256
1,2 Diaminopropane,1TMS,isomer #2CC(N)CN[Si](C)(C)C946.2Standard non polar33892256
1,2 Diaminopropane,1TMS,isomer #2CC(N)CN[Si](C)(C)C1604.4Standard polar33892256
1,2 Diaminopropane,2TMS,isomer #1CC(CN[Si](C)(C)C)N[Si](C)(C)C1108.2Semi standard non polar33892256
1,2 Diaminopropane,2TMS,isomer #1CC(CN[Si](C)(C)C)N[Si](C)(C)C1141.5Standard non polar33892256
1,2 Diaminopropane,2TMS,isomer #1CC(CN[Si](C)(C)C)N[Si](C)(C)C1190.0Standard polar33892256
1,2 Diaminopropane,2TMS,isomer #2CC(CN)N([Si](C)(C)C)[Si](C)(C)C1195.9Semi standard non polar33892256
1,2 Diaminopropane,2TMS,isomer #2CC(CN)N([Si](C)(C)C)[Si](C)(C)C1253.7Standard non polar33892256
1,2 Diaminopropane,2TMS,isomer #2CC(CN)N([Si](C)(C)C)[Si](C)(C)C1464.8Standard polar33892256
1,2 Diaminopropane,2TMS,isomer #3CC(N)CN([Si](C)(C)C)[Si](C)(C)C1209.8Semi standard non polar33892256
1,2 Diaminopropane,2TMS,isomer #3CC(N)CN([Si](C)(C)C)[Si](C)(C)C1281.9Standard non polar33892256
1,2 Diaminopropane,2TMS,isomer #3CC(N)CN([Si](C)(C)C)[Si](C)(C)C1442.4Standard polar33892256
1,2 Diaminopropane,3TMS,isomer #1CC(CN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C1361.5Semi standard non polar33892256
1,2 Diaminopropane,3TMS,isomer #1CC(CN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C1361.7Standard non polar33892256
1,2 Diaminopropane,3TMS,isomer #1CC(CN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C1251.2Standard polar33892256
1,2 Diaminopropane,3TMS,isomer #2CC(CN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1344.9Semi standard non polar33892256
1,2 Diaminopropane,3TMS,isomer #2CC(CN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1348.9Standard non polar33892256
1,2 Diaminopropane,3TMS,isomer #2CC(CN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1274.2Standard polar33892256
1,2 Diaminopropane,4TMS,isomer #1CC(CN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1597.6Semi standard non polar33892256
1,2 Diaminopropane,4TMS,isomer #1CC(CN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1579.7Standard non polar33892256
1,2 Diaminopropane,4TMS,isomer #1CC(CN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1296.7Standard polar33892256
1,2 Diaminopropane,1TBDMS,isomer #1CC(CN)N[Si](C)(C)C(C)(C)C1177.9Semi standard non polar33892256
1,2 Diaminopropane,1TBDMS,isomer #1CC(CN)N[Si](C)(C)C(C)(C)C1141.1Standard non polar33892256
1,2 Diaminopropane,1TBDMS,isomer #1CC(CN)N[Si](C)(C)C(C)(C)C1713.4Standard polar33892256
1,2 Diaminopropane,1TBDMS,isomer #2CC(N)CN[Si](C)(C)C(C)(C)C1162.0Semi standard non polar33892256
1,2 Diaminopropane,1TBDMS,isomer #2CC(N)CN[Si](C)(C)C(C)(C)C1179.4Standard non polar33892256
1,2 Diaminopropane,1TBDMS,isomer #2CC(N)CN[Si](C)(C)C(C)(C)C1756.0Standard polar33892256
1,2 Diaminopropane,2TBDMS,isomer #1CC(CN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C1549.1Semi standard non polar33892256
1,2 Diaminopropane,2TBDMS,isomer #1CC(CN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C1542.3Standard non polar33892256
1,2 Diaminopropane,2TBDMS,isomer #1CC(CN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C1481.0Standard polar33892256
1,2 Diaminopropane,2TBDMS,isomer #2CC(CN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1575.7Semi standard non polar33892256
1,2 Diaminopropane,2TBDMS,isomer #2CC(CN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1605.8Standard non polar33892256
1,2 Diaminopropane,2TBDMS,isomer #2CC(CN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1608.4Standard polar33892256
1,2 Diaminopropane,2TBDMS,isomer #3CC(N)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1557.0Semi standard non polar33892256
1,2 Diaminopropane,2TBDMS,isomer #3CC(N)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1647.5Standard non polar33892256
1,2 Diaminopropane,2TBDMS,isomer #3CC(N)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1590.8Standard polar33892256
1,2 Diaminopropane,3TBDMS,isomer #1CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C1972.0Semi standard non polar33892256
1,2 Diaminopropane,3TBDMS,isomer #1CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C1974.9Standard non polar33892256
1,2 Diaminopropane,3TBDMS,isomer #1CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C1652.3Standard polar33892256
1,2 Diaminopropane,3TBDMS,isomer #2CC(CN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1975.7Semi standard non polar33892256
1,2 Diaminopropane,3TBDMS,isomer #2CC(CN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1969.1Standard non polar33892256
1,2 Diaminopropane,3TBDMS,isomer #2CC(CN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1662.2Standard polar33892256
1,2 Diaminopropane,4TBDMS,isomer #1CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2356.9Semi standard non polar33892256
1,2 Diaminopropane,4TBDMS,isomer #1CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2355.5Standard non polar33892256
1,2 Diaminopropane,4TBDMS,isomer #1CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1772.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1,2 Diaminopropane GC-MS (4 TMS)splash10-00dr-1910000000-52431b6235f3e8bfd3142014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,2 Diaminopropane EI-B (Non-derivatized)splash10-0006-9000000000-7068ac8876741712c4d62017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,2 Diaminopropane EI-B (Non-derivatized)splash10-0006-9000000000-c21c110ad3799b0d0f502017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,2 Diaminopropane CI-B (Non-derivatized)splash10-004i-9000000000-5fc585665daf484291302017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,2 Diaminopropane GC-MS (Non-derivatized)splash10-00dr-1910000000-52431b6235f3e8bfd3142017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2 Diaminopropane GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9000000000-c5ad3dcac488df38d4912017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2 Diaminopropane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2 Diaminopropane 10V, Positive-QTOFsplash10-056r-9000000000-fc1db8021a653e7eaef22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2 Diaminopropane 20V, Positive-QTOFsplash10-0a4i-9000000000-bff21a5b100ee5790fe82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2 Diaminopropane 40V, Positive-QTOFsplash10-052f-9000000000-095eaecbf477e62818cb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2 Diaminopropane 10V, Negative-QTOFsplash10-00di-9000000000-7ccd7f8ca4291ee8162f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2 Diaminopropane 20V, Negative-QTOFsplash10-00di-9000000000-03b7521a589d525da1cb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2 Diaminopropane 40V, Negative-QTOFsplash10-0a4i-9000000000-dcaa314863e8f9f7ad0b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2 Diaminopropane 10V, Positive-QTOFsplash10-056r-9000000000-f58fd4643af88883a9472021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2 Diaminopropane 20V, Positive-QTOFsplash10-0a4i-9000000000-3537bdd2abf08132a8ca2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2 Diaminopropane 40V, Positive-QTOFsplash10-052f-9000000000-03fee04e9a6e75b7c1e02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2 Diaminopropane 10V, Negative-QTOFsplash10-00di-9000000000-91a052e80d85b1ff810d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2 Diaminopropane 20V, Negative-QTOFsplash10-05fr-9000000000-af65e4dddf06600b30ff2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2 Diaminopropane 40V, Negative-QTOFsplash10-05fu-9000000000-10280867c8a22fd732d22021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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+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 LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot Available
Normal
      Not Available
 details
UrineDetected and Quantified0.007 umol/mmol creatinineAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029308
KNApSAcK IDNot Available
Chemspider ID13849260
KEGG Compound IDNot Available
BioCyc IDCPD-12574
BiGG IDNot Available
Wikipedia Link1,2-Diaminopropane
METLIN IDNot Available
PubChem Compound6567
PDB IDNot Available
ChEBI ID30630
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available