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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 18:46:54 UTC
Update Date2019-07-23 06:14:54 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 a very strong basic compound (based on its pKa). Its Kb (base dissociation constant) is 4.7 × 10−4. 1-Propylamine is an ammoniacal tasting compound. Outside of the human body, 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. This could make 1-propylamine a potential biomarker for the consumption of these foods. 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. It is a colorless volatile liquid.
Structure
Data?1563862494
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
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-83 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000 mg/mL at 20 °CNot Available
LogP0.48Not Available
Predicted 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
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-96cb2505cd21b3a75c29Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-bb0aa95bee8cd8b30da7Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-022i-2900000000-c5bf9a3e8bb25d196316Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-96cb2505cd21b3a75c29Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-bb0aa95bee8cd8b30da7Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-022i-2900000000-c5bf9a3e8bb25d196316Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-fd629ad7e8c23037f24bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dl-9000000000-f6c4653205d65172ca96Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-6386256d6d1b2a6c3a54Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-a3840972d58a44efa303Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-b0527f7b8fd7f086fe41Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-46515ed43fbec1a4d9fdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-535a73f4c967437f51aaSpectrum
MSMass Spectrum (Electron Ionization)splash10-001i-9000000000-0efdb6162d132f562f4fSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
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 ID
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.. .