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Record Information
Version1.0
Creation Date2016-05-19 01:35:23 UTC
Update Date2016-11-09 01:09:17 UTC
Accession NumberCHEM004126
Identification
Common Namen-Propylamine
ClassSmall Molecule
DescriptionA member of the class of alkylamines that is propane substituted by an amino group at C-1.
Contaminant Sources
  • Clean Air Act Chemicals
  • EAFUS Chemicals
  • FooDB Chemicals
  • HMDB Contaminants - Feces
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical 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
1-PropylamineChEBI
Chemical FormulaC3H9N
Average Molecular Mass59.110 g/mol
Monoisotopic Mass59.073 g/mol
CAS Registry Number107-10-8
IUPAC Namepropan-1-amine
Traditional Namepropylamine
SMILESCCCN
InChI IdentifierInChI=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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot 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
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-001i-9000000000-fd629ad7e8c23037f24bView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-001i-9000000000-96cb2505cd21b3a75c29View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-001i-9000000000-bb0aa95bee8cd8b30da7View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOFsplash10-022i-2900000000-c5bf9a3e8bb25d196316View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-001i-9000000000-96cb2505cd21b3a75c29View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-001i-9000000000-bb0aa95bee8cd8b30da7View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOFsplash10-022i-2900000000-c5bf9a3e8bb25d196316View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
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
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-12b588010b7079d36b5cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-21e3530cf7626d95820cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-6440e000b91b88a69970View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-d9608e4725a25c2900a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-d9608e4725a25c2900a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-228cb230fd864e72f640View in MoNA
MSMass Spectrum (Electron Ionization)splash10-001i-9000000000-0efdb6162d132f562f4fView in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0034006
FooDB IDFDB012241
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD-9379
METLIN IDNot Available
PDB ID3CN
Wikipedia LinkPropylamine
Chemspider ID7564
ChEBI ID39870
PubChem Compound ID7852
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=24630062
2. 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.
3. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.