P. aeruginosa Metabolome Database: ethylamine (PAMDB120359)

Identification Taxonomy Physical Properties Biological Properties Spectra Concentrations Links References Enzymes Transporters

Proteins (3280)

Record Information

Version

1.0

Update Date

1/22/2018 12:54:54 PM

Metabolite ID

PAMDB120359

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

🔍MOL SDF PDB SMILES InChI View Structure

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 Description

This 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 Class

Organonitrogen compounds

Class

Amines

Sub Class

Primary amines

Direct Parent

Monoalkylamines

Alternative Parents

Hydrocarbon derivatives

Substituents

Hydrocarbon derivative
Primary aliphatic amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

primary aliphatic amine (CHEBI:15862 )
a small molecule (ETHANAMINE )

Physical Properties

State:

Liquid

Charge:

Melting point:

-81.2 °C

Experimental Properties:

Property	Value	Reference
Melting Point	-81.2 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-0.13	HANSCH,C ET AL. (1995)

Predicted Properties

Property	Value	Source
Water Solubility	367.0 mg/mL	ALOGPS
logP	-0.2	ALOGPS
logP	-0.27	ChemAxon
logS	0.91	ALOGPS
pKa (Strongest Basic)	10.23	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	14.67 m³·mol^-1	ChemAxon
Polarizability	5.75 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations:

Not Available

Reactions:

Hydrogen ion + hydroxyatrazine + Water → N-isopropylammelide + ethylamine

Pathways:

Not Available

Spectra

Spectra:

Spectrum Type	Description	Splash Key
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available
MS	Mass Spectrum (Electron Ionization)	splash10-001i-9000000000-e422139902e26a3df1fe	View in MoNA
1D NMR	13C NMR Spectrum	Not 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

Links

External Links:

Resource	Link
HMDB	HMDB13231
CHEBI	566789
PUBCHEM	3427831
LIGAND-CPD	C00797
CAS	75-04-7

ethylamine (PAMDB120359)

Structure for ethylamine (PAMDB120359)