ContaminantDB: 3-(Oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:35:28 UTC

Update Date

2016-11-09 01:15:04 UTC

Accession Number

CHEM014756

Identification

Common Name

3-(Oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline

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

C₁₅H₁₉NO₄

Average Molecular Mass

277.320 g/mol

Monoisotopic Mass

277.131 g/mol

CAS Registry Number

71604-74-5

IUPAC Name

3-[(oxiran-2-yl)methoxy]-N,N-bis[(oxiran-2-yl)methyl]aniline

Traditional Name

3-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline

SMILES

C(OC1=CC=CC(=C1)N(CC1CO1)CC1CO1)C1CO1

InChI Identifier

InChI=1S/C15H19NO4/c1-2-11(4-12(3-1)17-9-15-10-20-15)16(5-13-7-18-13)6-14-8-19-14/h1-4,13-15H,5-10H2

InChI Key

VAGOJLCWTUPBKD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aminophenyl ethers. These are aromatic compounds that contain a phenol ether, which carries an amine group on the benzene ring.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Aminophenyl ether
Phenoxy compound
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Alkyl aryl ether
Monocyclic benzene moiety
Tertiary amine
Dialkyl ether
Oxirane
Ether
Organoheterocyclic compound
Oxacycle
Organonitrogen compound
Amine
Organooxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	3.75 g/L	ALOGPS
logP	1.1	ALOGPS
logP	1.45	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Basic)	0.38	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	50.06 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	73.18 m³·mol⁻¹	ChemAxon
Polarizability	29.31 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0090000000-62f52c82c70bf16e5277	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6s-6490000000-f5bb43bede644a653757	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06vi-4900000000-42e94763746e58c64ecc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00b9-0090000000-5b99965ae93c7a4652a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0390000000-00dcf3479d2f1bef7ae4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0900000000-6f4079ae9c91f30f78c0	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

3018173

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

3-(Oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline (CHEM014756)

Structure for CHEM014756: 3-(Oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline