ContaminantDB: N-octyl-N′-[2-(octylamino)ethyl]ethylenediamine

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:58:30 UTC

Update Date

2016-11-09 01:22:56 UTC

Accession Number

CHEM043491

Identification

Common Name

N-octyl-N′-[2-(octylamino)ethyl]ethylenediamine

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Xinjunan	MeSH
Dioctyldiethylenetriamine acetate	MeSH
Dioctyldiethylenetriamine	MeSH

Chemical Formula

C₂₀H₄₅N₃

Average Molecular Mass

327.601 g/mol

Monoisotopic Mass

327.361 g/mol

CAS Registry Number

57413-95-3

IUPAC Name

octyl(2-{[2-(octylamino)ethyl]amino}ethyl)amine

Traditional Name

octyl(2-{[2-(octylamino)ethyl]amino}ethyl)amine

SMILES

CCCCCCCCNCCNCCNCCCCCCCC

InChI Identifier

InChI=1S/C20H45N3/c1-3-5-7-9-11-13-15-21-17-19-23-20-18-22-16-14-12-10-8-6-4-2/h21-23H,3-20H2,1-2H3

InChI Key

OXWFFWJKUNMMSO-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

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	0.0023 g/L	ALOGPS
logP	4.35	ALOGPS
logP	5.28	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	10.08	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	36.09 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	104.7 m³·mol⁻¹	ChemAxon
Polarizability	46.65 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	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	splash10-004i-0709000000-88e2ea6876d47a30f7b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08fr-2900000000-531c57e14ca98545a337	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06r6-9500000000-df2456a761e58a00a7a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0109000000-86b3d6aebf200415ae24	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0908000000-5dcd03829a7e7e98f2ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-4910000000-a62c9065dcece01bcfde	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

93665

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-octyl-N′-[2-(octylamino)ethyl]ethylenediamine (CHEM043491)

Structure for CHEM043491: N-octyl-N′-[2-(octylamino)ethyl]ethylenediamine