Bovine Metabolome Database: Showing metabocard for Diethylamine (BMDB0096140)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-10 17:01:51 UTC

Update Date

2020-04-22 18:56:18 UTC

BMDB ID

BMDB0096140

Secondary Accession Numbers

BMDB96140

Metabolite Identification

Common Name

Diethylamine

Description

Diethylamine, also known as (C2H5)2nh or DEA, belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. Based on a literature review a significant number of articles have been published on Diethylamine.

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
(C2H5)2nh	ChEBI
DEA	ChEBI
Diaethylamin	ChEBI
Et2nh	ChEBI
N,N-Diethylamine	ChEBI
Diethylamine acetate	MeSH
Diethylamine hydrobromide	MeSH
Diethylamine hydrochloride	MeSH
Diethylamine perchlorate	MeSH
Diethylamine phosphate (1:1)	MeSH
Diethylamine sulfate	MeSH
Diethylamine sulfite (1:1)	MeSH
5-oxo-L-Prolyl-L-glutaminyl-L-alpha-aspartyl-O-sulfO-L-tyrosyl-L-threonylglycyl-L-tryptophyl-L-methionyl-L-alpha-aspartyl-L-phenylalaninamiden-ethylethanamine (1/1)	HMDB
Caerulein diethylamine	HMDB
Ceruletide diethylamine	HMDB
Diethamine	HMDB
Diethylnitrosamine	HMDB
Dietilamina	HMDB
Dwuetyloamina	HMDB
N-Ethylethanamine	HMDB
NDEA	HMDB

Chemical Formula

C₄H₁₁N

Average Molecular Weight

73.1368

Monoisotopic Molecular Weight

73.089149357

IUPAC Name

diethylamine

Traditional Name

diethylamine

CAS Registry Number

Not Available

SMILES

CCNCC

InChI Identifier

InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3

InChI Key

HPNMFZURTQLUMO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylamines

Alternative Parents

Substituents

Secondary aliphatic amine
Organopnictogen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

secondary aliphatic amine (CHEBI:85259 )

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.76	ALOGPS
logP	0.52	ChemAxon
logS	0.54	ALOGPS
pKa (Strongest Basic)	10.58	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	12.03 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	24.19 m³·mol⁻¹	ChemAxon
Polarizability	9.72 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a59-9000000000-52bf754cf3d4f70f7ad9	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a59-9000000000-52bf754cf3d4f70f7ad9	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-05dl-9000000000-15eaae8103601446bc45	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9000000000-4ed74d2db52f24d7aa8d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-ba31f1adc1a5a66ff17d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-8345bd00fe585924a018	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-18c96c4c4ceb3677d3de	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-9e2552a3a146c1863761	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-91057d1ea017d48a131d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-ec2c51ce9a0f917d7249	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-d4cbd27d77bff17ed91b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-393efa91a561ef1a5b03	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9000000000-21e012de63609b7d10bc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-4c668869a2904bf6d665	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-d9ed24bdea168665fb9e	View in MoNA
MS	Mass Spectrum (Electron Ionization)	splash10-0a59-9000000000-e5dbd7809c6adbd5c0f0	View in MoNA
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer