ContaminantDB: N,N'-BIS(2-METHOXYETHOXYCARBONYL)-4-METHYL-1,3-PHENYLENEDIAMINE

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:39:02 UTC

Update Date

2016-11-09 01:23:24 UTC

Accession Number

CHEM045748

Identification

Common Name

N,N'-BIS(2-METHOXYETHOXYCARBONYL)-4-METHYL-1,3-PHENYLENEDIAMINE

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
N-(5-{[hydroxy(2-methoxyethoxy)methylidene]amino}-2-methylphenyl)(2-methoxyethoxy)carboximidate	Generator

Chemical Formula

C₁₅H₂₂N₂O₆

Average Molecular Mass

326.349 g/mol

Monoisotopic Mass

326.148 g/mol

CAS Registry Number

145098-57-3

IUPAC Name

N-(5-{[hydroxy(2-methoxyethoxy)methylidene]amino}-2-methylphenyl)(2-methoxyethoxy)carboximidic acid

Traditional Name

N-(5-{[hydroxy(2-methoxyethoxy)methylidene]amino}-2-methylphenyl)(2-methoxyethoxy)carboximidic acid

SMILES

COCCOC(O)=NC1=CC(N=C(O)OCCOC)=C(C)C=C1

InChI Identifier

InChI=1S/C15H22N2O6/c1-11-4-5-12(16-14(18)22-8-6-20-2)10-13(11)17-15(19)23-9-7-21-3/h4-5,10H,6-9H2,1-3H3,(H,16,18)(H,17,19)

InChI Key

KRAWNIRAZIFPLS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylcarbamic acid esters

Direct Parent

Phenylcarbamic acid esters

Alternative Parents

Substituents

Phenylcarbamic acid ester
Diaminotoluene
Toluene
Carbamic acid ester
Carbonic acid derivative
Ether
Dialkyl ether
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.11 g/L	ALOGPS
logP	1.22	ALOGPS
logP	3.5	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.19	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.1 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	88.21 m³·mol⁻¹	ChemAxon
Polarizability	35 Å³	ChemAxon
Number of Rings	1	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	splash10-01di-1091000000-6690213437e3b201ebec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0629-6590000000-53abf4f9ce4ca731c675	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gi0-1980000000-ed4ca895447223985505	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002b-2691000000-92f772dfd8644d654732	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-4980000000-d1b456d0daa69130c740	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0wov-3930000000-f19b6a37e237d96b865a	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

5128037

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

N,N'-BIS(2-METHOXYETHOXYCARBONYL)-4-METHYL-1,3-PHENYLENEDIAMINE (CHEM045748)

Structure for CHEM045748: N,N'-BIS(2-METHOXYETHOXYCARBONYL)-4-METHYL-1,3-PHENYLENEDIAMINE