ContaminantDB: 1,3-Propanediamine, N-(9Z)-9-octadecenyl-

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:35:41 UTC

Update Date

2016-11-09 01:15:04 UTC

Accession Number

CHEM014772

Identification

Common Name

1,3-Propanediamine, N-(9Z)-9-octadecenyl-

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₁H₄₄N₂

Average Molecular Mass

324.597 g/mol

Monoisotopic Mass

324.350 g/mol

CAS Registry Number

7173-62-8

IUPAC Name

(3-aminopropyl)[(9Z)-octadec-9-en-1-yl]amine

Traditional Name

(3-aminopropyl)((9Z)-octadec-9-en-1-yl)amine

SMILES

[H]\C(CCCCCCCC)=C(/[H])CCCCCCCCNCCCN

InChI Identifier

InChI=1S/C21H44N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h9-10,23H,2-8,11-22H2,1H3/b10-9-

InChI Key

TUFJPPAQOXUHRI-KTKRTIGZSA-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
Primary amine
Primary aliphatic 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	2.1e-05 g/L	ALOGPS
logP	7.1	ALOGPS
logP	6.26	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Basic)	10.5	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	38.05 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	106.91 m³·mol⁻¹	ChemAxon
Polarizability	45.49 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-056r-1119000000-81371fd84ff1f1a02fe4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pbc-9342000000-28a8335fa59d1cfd664b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9310000000-c843479111b389beae0e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0009000000-fdfc705868c84a189fff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-3029000000-b97ac6fd48d5df581ebd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0596-9040000000-627ac0de7d543d2914a8	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

6435904

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

1,3-Propanediamine, N-(9Z)-9-octadecenyl- (CHEM014772)

Structure for CHEM014772: 1,3-Propanediamine, N-(9Z)-9-octadecenyl-