ContaminantDB: 2-Aminoethane dodecanoate

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:18:04 UTC

Update Date

2016-11-09 01:14:09 UTC

Accession Number

CHEM010184

Identification

Common Name

2-Aminoethane dodecanoate

Class

Small Molecule

Description

An N-(long-chain-acyl)ethanolamine resulting from the formal condensation of the carboxy group of dodecanoic acid (myristic acid) with the amino group of ethanolamine.

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Amisol lme	ChEBI
Comperlan LM	ChEBI
Copramyl	ChEBI
Crillon lme	ChEBI
Cyclomide LM	ChEBI
Dodecanoyl ethanolamide	ChEBI
Lauramide mea	ChEBI
Lauric acid ethanolamide	ChEBI
Lauric acid monoethanolamide	ChEBI
Lauric acid monoethanolamine	ChEBI
Lauric ethylolamide	ChEBI
Lauric monoethanolamide	ChEBI
Lauridit LM	ChEBI
Lauroyl monoethanolamide	ChEBI
Lauroyl-ea	ChEBI
Lauroyl-ethanolamine	ChEBI
Monoethanolamine lauric acid amide	ChEBI
N-(2-Hydroxyethyl)lauramide	ChEBI
N-(Dodecanoyl)-ethanolamine	ChEBI
N-Dodecanoylethanolamine	ChEBI
N-Lauroylethanolamine	ChEBI
Rewomid L 203	ChEBI
Rolamid CM	ChEBI
Stabilor CMH	ChEBI
Steinamid L 203	ChEBI
Ultrapole H	ChEBI
Vistalan	ChEBI
Laate ethanolamide	Generator
Laic acid ethanolamide	Generator
Laate monoethanolamide	Generator
Laic acid monoethanolamide	Generator
Laate monoethanolamine	Generator
Laic acid monoethanolamine	Generator
Monoethanolamine laate amide	Generator
Monoethanolamine laic acid amide	Generator
N-LEA	MeSH

Chemical Formula

C₁₄H₂₉NO₂

Average Molecular Mass

243.391 g/mol

Monoisotopic Mass

243.220 g/mol

CAS Registry Number

142-78-9

IUPAC Name

N-(2-hydroxyethyl)dodecanimidic acid

Traditional Name

N-(2-hydroxyethyl)dodecanimidic acid

SMILES

CCCCCCCCCCCC(O)=NCCO

InChI Identifier

InChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-9-10-11-14(17)15-12-13-16/h16H,2-13H2,1H3,(H,15,17)

InChI Key

QZXSMBBFBXPQHI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboximidic acids and derivatives

Sub Class

Carboximidic acids

Direct Parent

Carboximidic acids

Alternative Parents

Substituents

Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

N-(long-chain-acyl)ethanolamine (CHEBI:85263 )
N-(saturated fatty acyl)ethanolamine (CHEBI:85263 )
N-acyl ethanolamines (endocannabinoids) (LMFA08040041 )

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	0.024 g/L	ALOGPS
logP	4.49	ALOGPS
logP	4.02	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	6.47	ChemAxon
pKa (Strongest Basic)	4.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	52.82 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	72.21 m³·mol⁻¹	ChemAxon
Polarizability	31.25 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dl-9150000000-bd052cf3ff1ebe0003e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9100000000-200ae4caae0046ae7081	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-29caa4970a6d7f73924c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-1290000000-0b3d3474ce54ebe0b49e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01vo-6690000000-b77667810720706b753a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-d946a7611f93c9865774	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

Not Available

FooDB ID

Not Available

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

Not Available

Chemspider ID

Not Available

ChEBI ID

85263

PubChem Compound ID

8899

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2-Aminoethane dodecanoate (CHEM010184)

Structure for CHEM010184: 2-Aminoethane dodecanoate