Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120359
Identification
Name: ethylamine
Description:An ammonium ion resulting from the protonation of the nitrogen of ethylamine. The conjugate acid of ethylamine; major species at pH 7.3.
Structure
Thumb
Synonyms:
  • ethylamine
  • ethylaminium cation
  • ethylaminium(1+)
  • ethylammonium
Chemical Formula: C2H8N
Average Molecular Weight: 46.092
Monoisotopic Molecular Weight: 46.065674
InChI Key: QUSNBJAOOMFDIB-UHFFFAOYSA-O
InChI:InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3/p+1
CAS number: 75-04-7
IUPAC Name:ethanaminium
Traditional IUPAC Name: ethylamine
SMILES:CC[N+]
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
Kingdom Organic compounds
Super ClassOrganonitrogen compounds
Class Amines
Sub ClassPrimary amines
Direct Parent Monoalkylamines
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
Physical Properties
State: Liquid
Charge:1
Melting point: -81.2 °C
Experimental Properties:
PropertyValueReference
Melting Point-81.2 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-0.13HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
Water Solubility367.0 mg/mLALOGPS
logP-0.2ALOGPS
logP-0.27ChemAxon
logS0.91ALOGPS
pKa (Strongest Basic)10.23ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity14.67 m3·mol-1ChemAxon
Polarizability5.75 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways: Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
MSMass Spectrum (Electron Ionization)splash10-001i-9000000000-e422139902e26a3df1feView in MoNA
1D NMR13C NMR SpectrumNot Available
References
References:
  • Mitchell SC, Zhang AQ, Smith RL: Ethylamine in human urine. Clin Chim Acta. 2000 Dec;302(1-2):69-78. [11074065 ]
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
HMDBHMDB13231
CHEBI566789
PUBCHEM3427831
LIGAND-CPDC00797
CAS75-04-7