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Showing metabocard for 1-Propylamine (HMDB0034006)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 18:46:54 UTC
Update Date2023-02-21 17:23:52 UTC
HMDB IDHMDB0034006
Secondary Accession Numbers
  • HMDB34006
Metabolite Identification
Common Name1-Propylamine
Description1-Propylamine, also known as 1-aminopropane or 3-aminopropyl, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. 1-Propylamine is an ammoniacal tasting compound. It is a colorless volatile liquid. 1-Propylamine is found, on average, in the highest concentration within a few different foods, such as yellow bell peppers, red bell peppers, and pepper (c. annuum) and in a lower concentration in orange bell peppers and green bell peppers. 1-Propylamine has also been detected, but not quantified, in common grapes and wild celeries. Propylamine is a weak base. Propyl amine hydrochloride can be prepared by reacting 1-propanol with ammonium chloride at high temperature and pressure using a Lewis acid catalyst such as ferric chloride.
Structure
Data?1677000231
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034006 (1-Propylamine)


  Mrv1652303202019022D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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  3  1  0  0  0  0
M  END
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3D MOL for HMDB0034006 (1-Propylamine)

HMDB0034006
     RDKit          3D
1-Propylamine
 13 12  0  0  0  0  0  0  0  0999 V2000
   -1.2875    0.6677    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651   -0.6347   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -0.5217    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898    0.2609   -0.7905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427    0.4686   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8838    1.4418   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    1.0651    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9617   -1.2637    0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567   -1.1512   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296   -1.5604    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310   -0.1455    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    0.2147   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    1.1585   -0.4738 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
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  2  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
M  END
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3D SDF for HMDB0034006 (1-Propylamine)


  Mrv1652303202019022D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034006

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCN

> <INCHI_IDENTIFIER>
InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3

> <INCHI_KEY>
WGYKZJWCGVVSQN-UHFFFAOYSA-N

> <FORMULA>
C3H9N

> <MOLECULAR_WEIGHT>
59.1103

> <EXACT_MASS>
59.073499293

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
7.6834778751124135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-1-amine

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
0.2538714843333332

> <ALOGPS_LOGS>
0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.213644595616284

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
19.1914

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propylamine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034006 (1-Propylamine)

HMDB0034006
     RDKit          3D
1-Propylamine
 13 12  0  0  0  0  0  0  0  0999 V2000
   -1.2875    0.6677    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651   -0.6347   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -0.5217    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898    0.2609   -0.7905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427    0.4686   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8838    1.4418   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    1.0651    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9617   -1.2637    0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567   -1.1512   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296   -1.5604    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310   -0.1455    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    0.2147   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    1.1585   -0.4738 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
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  2  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
M  END
Download

PDB for HMDB0034006 (1-Propylamine)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0034006 (1-Propylamine)

COMPND    HMDB0034006
HETATM    1  C1  UNL     1      -1.287   0.668   0.024  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.565  -0.635  -0.007  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.913  -0.522   0.181  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.590   0.261  -0.790  1.00  0.00           N  
HETATM    5  H1  UNL     1      -2.343   0.469  -0.315  1.00  0.00           H  
HETATM    6  H2  UNL     1      -0.884   1.442  -0.631  1.00  0.00           H  
HETATM    7  H3  UNL     1      -1.379   1.065   1.053  1.00  0.00           H  
HETATM    8  H4  UNL     1      -0.962  -1.264   0.823  1.00  0.00           H  
HETATM    9  H5  UNL     1      -0.757  -1.151  -0.965  1.00  0.00           H  
HETATM   10  H6  UNL     1       1.330  -1.560   0.145  1.00  0.00           H  
HETATM   11  H7  UNL     1       1.131  -0.145   1.198  1.00  0.00           H  
HETATM   12  H8  UNL     1       1.242   0.215  -1.748  1.00  0.00           H  
HETATM   13  H9  UNL     1       1.971   1.158  -0.474  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    8    9
CONECT    3    4   10   11
CONECT    4   12   13
END
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SMILES for HMDB0034006 (1-Propylamine)

CCCN
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INCHI for HMDB0034006 (1-Propylamine)

InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-AminopropaneChEBI
1-PropanamineChEBI
mono-N-PropylamineChEBI
N-PropylamineChEBI
(C10-C16) AlkylalkoxypropyleneamineHMDB
(C10-C16)AlkylalkoxypropyleneamineHMDB
(C12-C18) AlkylalkoxypropyleneamineHMDB
(C12-C18)Alkyl alkoxypropylene amineHMDB
(C14-C18)AlkylalkoxypropyleneamineHMDB
(C16-C22)Alkyl alkoxypropyleneamineHMDB
(C6-C12) AlkylalkoxypropyleneamineHMDB
(C6-C12)AlkylalkoxypropyleneamineHMDB
1-Propanamine, 3-(C10-16-alkyloxy) derivs.HMDB
1-Propanamine, 3-(C12-18-alkyloxy) derivs.HMDB
1-Propanamine, 3-(C14-18-alkyloxy) derivs.HMDB
1-Propanamine, 3-(C16-22-alkyloxy) derivs.HMDB
1-Propanamine, 3-(C6-12-alkyloxy) derivs.HMDB
3-AMINOPROPYLHMDB
AYEHMDB
MonopropylamineHMDB
N-C3H7NH2HMDB
N-Propyl amineHMDB
Propan-1-amineHMDB
PropanamineHMDB
Propanamine, 9ciHMDB
Propyl aminesHMDB
PropylamineHMDB
1-PropylamineChEBI
Chemical FormulaC3H9N
Average Molecular Weight59.1103
Monoisotopic Molecular Weight59.073499293
IUPAC Namepropan-1-amine
Traditional Namepropylamine
CAS Registry Number107-10-8
SMILES
CCCN
InChI Identifier
InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3
InChI KeyWGYKZJWCGVVSQN-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 effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-83 °CNot Available
Boiling Point47.00 to 48.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1000 mg/mL at 20 °CNot Available
LogP0.48Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility233 g/LALOGPS
logP0.31ALOGPS
logP0.25ChemAxon
logS0.59ALOGPS
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity19.19 m³·mol⁻¹ChemAxon
Polarizability7.68 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+117.6330932474
DeepCCS[M-H]-115.73430932474
DeepCCS[M-2H]-151.07530932474
DeepCCS[M+Na]+125.53230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-PropylamineCCCN755.6Standard polar33892256
1-PropylamineCCCN478.2Standard non polar33892256
1-PropylamineCCCN505.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Propylamine,1TMS,isomer #1CCCN[Si](C)(C)C771.1Semi standard non polar33892256
1-Propylamine,1TMS,isomer #1CCCN[Si](C)(C)C790.1Standard non polar33892256
1-Propylamine,2TMS,isomer #1CCCN([Si](C)(C)C)[Si](C)(C)C1077.5Semi standard non polar33892256
1-Propylamine,2TMS,isomer #1CCCN([Si](C)(C)C)[Si](C)(C)C1048.1Standard non polar33892256
1-Propylamine,1TBDMS,isomer #1CCCN[Si](C)(C)C(C)(C)C996.3Semi standard non polar33892256
1-Propylamine,1TBDMS,isomer #1CCCN[Si](C)(C)C(C)(C)C994.1Standard non polar33892256
1-Propylamine,2TBDMS,isomer #1CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1448.5Semi standard non polar33892256
1-Propylamine,2TBDMS,isomer #1CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1427.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-Propylamine EI-B (Non-derivatized)splash10-001i-9000000000-96cb2505cd21b3a75c292017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Propylamine EI-B (Non-derivatized)splash10-001i-9000000000-bb0aa95bee8cd8b30da72017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Propylamine GC-EI-TOF (Non-derivatized)splash10-022i-2900000000-c5bf9a3e8bb25d1963162017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Propylamine EI-B (Non-derivatized)splash10-001i-9000000000-96cb2505cd21b3a75c292018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Propylamine EI-B (Non-derivatized)splash10-001i-9000000000-bb0aa95bee8cd8b30da72018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Propylamine GC-EI-TOF (Non-derivatized)splash10-022i-2900000000-c5bf9a3e8bb25d1963162018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Propylamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-fd629ad7e8c23037f24b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Propylamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Propylamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-001i-9000000000-0efdb6162d132f562f4f2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propylamine 10V, Positive-QTOFsplash10-03dl-9000000000-f6c4653205d65172ca962015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propylamine 20V, Positive-QTOFsplash10-0006-9000000000-6386256d6d1b2a6c3a542015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propylamine 40V, Positive-QTOFsplash10-0006-9000000000-a3840972d58a44efa3032015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propylamine 10V, Negative-QTOFsplash10-0a4i-9000000000-b0527f7b8fd7f086fe412015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propylamine 20V, Negative-QTOFsplash10-0a4i-9000000000-46515ed43fbec1a4d9fd2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propylamine 40V, Negative-QTOFsplash10-052f-9000000000-535a73f4c967437f51aa2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propylamine 10V, Positive-QTOFsplash10-03di-9000000000-12b588010b7079d36b5c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propylamine 20V, Positive-QTOFsplash10-03di-9000000000-21e3530cf7626d95820c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propylamine 40V, Positive-QTOFsplash10-0006-9000000000-6440e000b91b88a699702021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propylamine 10V, Negative-QTOFsplash10-0a4i-9000000000-d9608e4725a25c2900a22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propylamine 20V, Negative-QTOFsplash10-0a4i-9000000000-d9608e4725a25c2900a22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propylamine 40V, Negative-QTOFsplash10-0a4i-9000000000-228cb230fd864e72f6402021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012241
KNApSAcK IDNot Available
Chemspider ID7564
KEGG Compound IDNot Available
BioCyc IDCPD-9379
BiGG IDNot Available
Wikipedia LinkPropylamine
METLIN IDNot Available
PubChem Compound7852
PDB ID3CN
ChEBI ID39870
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1049651
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Knasmuller S, Szakmary A, Kehrer M: Use of differential DNA-repair host mediated assays to investigate the biotransformation of xenobiotics in Drosophila melanogaster. I. Genotoxic effects of nitrosamines. Chem Biol Interact. 1990;75(1):17-29. [PubMed:2114223 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .