ContaminantDB: 1,3-Propanediamine, N1-(3-aminopropyl)-N1-dodecyl-

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:32:35 UTC

Update Date

2016-11-09 01:14:19 UTC

Accession Number

CHEM011081

Identification

Common Name

1,3-Propanediamine, N1-(3-aminopropyl)-N1-dodecyl-

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

Value	Source
N-(3-Aminopropyl)-N-dodecylpropane-1,3-diamine	MeSH
Bis(aminopropyl)laurylamine	MeSH

Chemical Formula

C₁₈H₄₁N₃

Average Molecular Mass

299.547 g/mol

Monoisotopic Mass

299.330 g/mol

CAS Registry Number

2372-82-9

IUPAC Name

bis(3-aminopropyl)(dodecyl)amine

Traditional Name

bis(3-aminopropyl)(dodecyl)amine

SMILES

CCCCCCCCCCCCN(CCCN)CCCN

InChI Identifier

InChI=1S/C18H41N3/c1-2-3-4-5-6-7-8-9-10-11-16-21(17-12-14-19)18-13-15-20/h2-20H2,1H3

InChI Key

NYNKJVPRTLBJNQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Trialkylamines

Alternative Parents

Substituents

Tertiary 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	0.00093 g/L	ALOGPS
logP	4.84	ALOGPS
logP	3.6	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Basic)	10.89	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	55.28 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	96.3 m³·mol⁻¹	ChemAxon
Polarizability	41.67 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	splash10-0ue9-1189000000-7aab847c56ebae07b8dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0le9-5592000000-03f3e78d983ae3a5d376	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9300000000-88c77e5ad3480071b622	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-3cc064141bcc66e3be6e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-1190000000-3388f9ec0c24dc7a2bea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dl-9830000000-bf7766f876eac550aa1b	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

75407

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, N1-(3-aminopropyl)-N1-dodecyl- (CHEM011081)

Structure for CHEM011081: 1,3-Propanediamine, N1-(3-aminopropyl)-N1-dodecyl-