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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 18:46:54 UTC
Update Date2018-05-20 00:20:07 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 exists as a solid, soluble (in water), and a very strong basic compound (based on its pKa). 1-Propylamine has been primarily detected in feces. Within the cell, 1-propylamine is primarily located in the cytoplasm. 1-Propylamine can be converted into 3-methylthiopropylamine. 1-Propylamine is an ammoniacal tasting compound that can be found in a number of food items such as green bell pepper, orange bell pepper, red bell pepper, and pepper (c. annuum). This makes 1-propylamine a potential biomarker for the consumption of these food products.
Structure
Thumb
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
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
DescriptionThis compound belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
KingdomOrganic compounds
Super ClassOrganonitrogen compounds
ClassAmines
Sub ClassPrimary amines
Direct ParentMonoalkylamines
Alternative Parents
Substituents
  • 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-96cb2505cd21b3a75c29View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-bb0aa95bee8cd8b30da7View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-022i-2900000000-c5bf9a3e8bb25d196316View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-96cb2505cd21b3a75c29View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-bb0aa95bee8cd8b30da7View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-022i-2900000000-c5bf9a3e8bb25d196316View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-fd629ad7e8c23037f24bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dl-9000000000-f6c4653205d65172ca96View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-6386256d6d1b2a6c3a54View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-a3840972d58a44efa303View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-b0527f7b8fd7f086fe41View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-46515ed43fbec1a4d9fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-535a73f4c967437f51aaView in MoNA
MSMass Spectrum (Electron Ionization)splash10-001i-9000000000-0efdb6162d132f562f4fView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Not 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
FoodDB IDFDB012241
KNApSAcK IDNot Available
Chemspider ID7564
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7852
PDB ID3CN
ChEBI ID39870
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.. .