ContaminantDB: 2-(Methylamino)ethanol

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:02:06 UTC

Update Date

2016-11-09 01:13:58 UTC

Accession Number

CHEM009289

Identification

Common Name

2-(Methylamino)ethanol

Class

Small Molecule

Description

An ethanolamine compound having an N-methyl substituent.

Contaminant Sources

FooDB Chemicals
HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2-Hydroxyethyl)methylamine	ChEBI
2-(N-Methylamino)ethanol	ChEBI
2-Hydroxy-N-methylethylamine	ChEBI
2-Methylaminoethanol	ChEBI
2-N-Monomethylaminoethanol	ChEBI
beta-(Methylamino)ethanol	ChEBI
Methyl(2-hydroxyethyl)amine	ChEBI
Methyl(beta-hydroxyethyl)amine	ChEBI
Methylethanolamine	ChEBI
Methylethylolamine	ChEBI
Monomethyl-aminoaethanol	ChEBI
Monomethylaminoethanol	ChEBI
Monomethylethanolamine	ChEBI
Monomethylmonoethanolamine	ChEBI
N-(2-Hydroxyethyl)-N-methylamine	ChEBI
N-(2-Hydroxyethyl)methylamine	ChEBI
N-Methyl-2-aminoethanol	ChEBI
N-Methyl-2-ethanolamine	ChEBI
N-Methyl-2-hydroxyethylamine	ChEBI
N-Methyl-N-(2-hydroxyethyl)amine	ChEBI
N-Methyl-N-(beta-hydroxyethyl)amine	ChEBI
N-Methylaminoethanol	ChEBI
N-Methylmonoethanolamine	ChEBI
N-Monomethylaminoethanol	ChEBI
b-(Methylamino)ethanol	Generator
Β-(methylamino)ethanol	Generator
Methyl(b-hydroxyethyl)amine	Generator
Methyl(β-hydroxyethyl)amine	Generator
N-Methyl-N-(b-hydroxyethyl)amine	Generator
N-Methyl-N-(β-hydroxyethyl)amine	Generator
N-Monomethylethanolamine	ChEBI
N-Methylaminoethanol, conjugate monoacid	MeSH
N-Methylethanolamine	MeSH

Chemical Formula

C₃H₉NO

Average Molecular Mass

75.111 g/mol

Monoisotopic Mass

75.068 g/mol

CAS Registry Number

109-83-1

IUPAC Name

2-(methylamino)ethan-1-ol

Traditional Name

methylethanolamine

SMILES

CNCCO

InChI Identifier

InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3

InChI Key

OPKOKAMJFNKNAS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

1,2-aminoalcohols

Alternative Parents

Substituents

1,2-aminoalcohol
Secondary amine
Secondary aliphatic amine
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

ethanolamines (CHEBI:21763 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	860 g/L	ALOGPS
logP	-1	ALOGPS
logP	-0.88	ChemAxon
logS	1.06	ALOGPS
pKa (Strongest Acidic)	15.6	ChemAxon
pKa (Strongest Basic)	9.81	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	32.26 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	20.99 m³·mol⁻¹	ChemAxon
Polarizability	8.64 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-006x-9100000000-689fdfee662acb01a01a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-28d948483a5dc24b8a4d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9000000000-15a10fdeb3b1b539a31c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-9000000000-26d8b6118418dd33bf9d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a5c-9000000000-e01b1ae46d01d315a721	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-a6f048a35631d75832dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-ad60d70034eba63793c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-636e7959cb473e5ba3c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a6r-9000000000-463c20e5ff0b3ab905d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-81a21f91f89dac73bd59	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4j-9000000000-bfa96c4da411232c4ed0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-b404a64bd1091366c527	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-a950120241405a774bc7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-fd6eab9e27faf1b8abba	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0142449

FooDB ID

FDB031043

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

N-Methylethanolamine

Chemspider ID

Not Available

ChEBI ID

21763

PubChem Compound ID

8016

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10930630

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22112405

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=5677135

4. https://www.ncbi.nlm.nih.gov/pubmed/?term=6049253

2-(Methylamino)ethanol (CHEM009289)

Structure for CHEM009289: 2-(Methylamino)ethanol