ContaminantDB: 1,2-Ethanediamine, N-[3-(trimethoxysilyl)propyl]-

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:25:49 UTC

Update Date

2016-11-09 01:14:14 UTC

Accession Number

CHEM010642

Identification

Common Name

1,2-Ethanediamine, N-[3-(trimethoxysilyl)propyl]-

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(2-Aminoethyl)-3-aminopropyltrimethoxysilane	MeSH
Aminoethyl-aminopropyl-trimethoxysilane	MeSH
N-(2-Aminoethyl)-3-aminopropyl-trimethoxysilane	MeSH
N-AAPTN-silane	MeSH
Aminoethyl-aminopropyl-trimethoxysilane monohydrochloride	MeSH
AEA CPD	MeSH
Trimethoxysilylpropylethylenediamine	MeSH
(Trimethoxysilylpropyl)ethylenediamine	MeSH
N-(3-(Trimethoxysilyl)propyl)-1,2-ethanediamine	MeSH

Chemical Formula

C₈H₂₂N₂O₃Si

Average Molecular Mass

222.360 g/mol

Monoisotopic Mass

222.140 g/mol

CAS Registry Number

1760-24-3

IUPAC Name

(2-aminoethyl)[3-(trimethoxysilyl)propyl]amine

Traditional Name

(2-aminoethyl)[3-(trimethoxysilyl)propyl]amine

SMILES

CO[Si](CCCNCCN)(OC)OC

InChI Identifier

InChI=1S/C8H22N2O3Si/c1-11-14(12-2,13-3)8-4-6-10-7-5-9/h10H,4-9H2,1-3H3

InChI Key

PHQOGHDTIVQXHL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as trialkoxysilanes. These are organosilicon compounds with the general formula RO[Si](R')(OR'')OR''' (R-R''' = aliphatic organyl group).

Kingdom

Organic compounds

Super Class

Organometallic compounds

Class

Organometalloid compounds

Sub Class

Organosilicon compounds

Direct Parent

Trialkoxysilanes

Alternative Parents

Substituents

Trialkoxysilane
Silyl ether
Secondary aliphatic amine
Secondary amine
Organoheterosilane
Organic metalloid salt
Amine
Organic salt
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic nitrogen 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	13.1 g/L	ALOGPS
logP	0.16	ALOGPS
logP	-0.52	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Basic)	9.88	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	65.74 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	52.13 m³·mol⁻¹	ChemAxon
Polarizability	24.48 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	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	splash10-00di-3390000000-fe0c6ee19915c711f8fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-6920000000-c32e438762425ddec7d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ox-9600000000-278a26369b15bf4ae522	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-2930000000-5c174aa6b2f8fa480ef9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-3950000000-bfaf46baacbd2d4499fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9800000000-a74de59b55a246d3fb7e	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

15659

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-[3-(trimethoxysilyl)propyl]- (CHEM010642)

Structure for CHEM010642: 1,2-Ethanediamine, N-[3-(trimethoxysilyl)propyl]-