ContaminantDB: 1,2-Ethanediamine, N-(1,3-dimethylbutylidene)-N'-[2-[(1,3-dimethylbutylidene)amino]ethyl]-

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:59:10 UTC

Update Date

2016-11-09 01:13:56 UTC

Accession Number

CHEM009155

Identification

Common Name

1,2-Ethanediamine, N-(1,3-dimethylbutylidene)-N'-[2-[(1,3-dimethylbutylidene)amino]ethyl]-

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Not Available

Chemical Formula

C₁₆H₃₃N₃

Average Molecular Mass

267.461 g/mol

Monoisotopic Mass

267.267 g/mol

CAS Registry Number

10595-60-5

IUPAC Name

(4-methylpentan-2-ylidene)[2-({2-[(4-methylpentan-2-ylidene)amino]ethyl}amino)ethyl]amine

Traditional Name

(4-methylpentan-2-ylidene)[2-({2-[(4-methylpentan-2-ylidene)amino]ethyl}amino)ethyl]amine

SMILES

CC(C)CC(C)=NCCNCCN=C(C)CC(C)C

InChI Identifier

InChI=1S/C16H33N3/c1-13(2)11-15(5)18-9-7-17-8-10-19-16(6)12-14(3)4/h13-14,17H,7-12H2,1-6H3

InChI Key

CJAGRJAFLCPABV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as secondary ketimines. These are ketimines where the nitrogen of the ketimine group is linked to an alkyl or aryl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Imines

Direct Parent

Secondary ketimines

Alternative Parents

Substituents

Secondary ketimine
Azomethine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Secondary aliphatic amine
Organopnictogen compound
Hydrocarbon derivative
Amine
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	0.014 g/L	ALOGPS
logP	3.49	ALOGPS
logP	3.01	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	8.83	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	36.75 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	84.61 m³·mol⁻¹	ChemAxon
Polarizability	34.51 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-2190000000-60fba91c0f6ff8fad11d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-6890000000-81ea59c2cfeb0cefe7f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0544-9300000000-206c0307ad83f11c8fa6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-1790000000-cb5920eee50837fcc16a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-003r-9610000000-0bc9a857a8ee503df758	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0563-9300000000-c39b0030a1b4ec67670a	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

114584

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

1,2-Ethanediamine, N-(1,3-dimethylbutylidene)-N'-[2-[(1,3-dimethylbutylidene)amino]ethyl]- (CHEM009155)

Structure for CHEM009155: 1,2-Ethanediamine, N-(1,3-dimethylbutylidene)-N'-[2-[(1,3-dimethylbutylidene)amino]ethyl]-