ContaminantDB: N-[2-[(2-hydroxyethyl)amino]ethyl]dodecanamide

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:59:16 UTC

Update Date

2016-11-09 01:13:56 UTC

Accession Number

CHEM009160

Identification

Common Name

N-[2-[(2-hydroxyethyl)amino]ethyl]dodecanamide

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-{2-[(2-hydroxyethyl)amino]ethyl}dodecanimidate	Generator

Chemical Formula

C₁₆H₃₄N₂O₂

Average Molecular Mass

286.460 g/mol

Monoisotopic Mass

286.262 g/mol

CAS Registry Number

106-09-2

IUPAC Name

N-{2-[(2-hydroxyethyl)amino]ethyl}dodecanimidic acid

Traditional Name

N-{2-[(2-hydroxyethyl)amino]ethyl}dodecanimidic acid

SMILES

CCCCCCCCCCCC(O)=NCCNCCO

InChI Identifier

InChI=1S/C16H34N2O2/c1-2-3-4-5-6-7-8-9-10-11-16(20)18-13-12-17-14-15-19/h17,19H,2-15H2,1H3,(H,18,20)

InChI Key

JSCRBGDMRPOYAZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

N-acyl-amine
1,2-aminoalcohol
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Alkanolamine
Secondary amine
Secondary aliphatic amine
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Alcohol
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	0.027 g/L	ALOGPS
logP	3.53	ALOGPS
logP	1.29	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	6	ChemAxon
pKa (Strongest Basic)	9.29	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	64.85 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	84.94 m³·mol⁻¹	ChemAxon
Polarizability	36.61 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udr-4970000000-dde657c6f563f3a168ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udu-9510000000-884d0c901ff4759afc57	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9200000000-fa986da4bd7c06472140	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1290000000-8fda47ee45380954767f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0frl-5790000000-5ccbd014e344fc6ed98c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9300000000-f52c41b127e46208e9a0	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

Not Available

PubChem Compound ID

66937

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

N-[2-[(2-hydroxyethyl)amino]ethyl]dodecanamide (CHEM009160)

Structure for CHEM009160: N-[2-[(2-hydroxyethyl)amino]ethyl]dodecanamide