ContaminantDB: N-(4-Aminophenyl)-N-methylacetamide

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

Record Information

Version

1.0

Creation Date

2016-05-25 03:31:31 UTC

Update Date

2016-10-28 10:04:21 UTC

Accession Number

CHEM021442

Identification

Common Name

N-(4-Aminophenyl)-N-methylacetamide

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds
Suspected Compounds - Waste Water

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Para-amino-N-acetyl-N-methylaniline	MeSH
p-Amino-N-acetyl-N-methylaniline	MeSH
4-Amino-N-acetyl-N-methylaniline	MeSH

Chemical Formula

C₉H₁₂N₂O

Average Molecular Mass

164.208 g/mol

Monoisotopic Mass

164.095 g/mol

CAS Registry Number

119-63-1

IUPAC Name

N-(4-aminophenyl)-N-methylacetamide

Traditional Name

N-(4-aminophenyl)-N-methylacetamide

SMILES

CN(C(C)=O)C1=CC=C(N)C=C1

InChI Identifier

InChI=1S/C9H12N2O/c1-7(12)11(2)9-5-3-8(10)4-6-9/h3-6H,10H2,1-2H3

InChI Key

QFELUFGHFLYZEZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Acetanilides

Alternative Parents

Substituents

Acetanilide
Aniline or substituted anilines
Tertiary carboxylic acid amide
Acetamide
Amino acid or derivatives
Carboxamide group
Carboxylic acid derivative
Amine
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
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	26.4 g/L	ALOGPS
logP	0.73	ALOGPS
logP	0.25	ChemAxon
logS	-0.79	ALOGPS
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.33 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	48.74 m³·mol⁻¹	ChemAxon
Polarizability	17.77 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	splash10-014i-0900000000-293ebb9763d4f98862f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01b9-0900000000-2406269b058592ae809f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9700000000-29c94e4999b2cbc9ca5e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-bc4928c7c2f3d6fe6d85	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03k9-0900000000-4c15ef48e8845bc90dc4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0abc-4900000000-1c84824a547fafa2dbc3	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

67068

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-(4-Aminophenyl)-N-methylacetamide (CHEM021442)

Structure for CHEM021442: N-(4-Aminophenyl)-N-methylacetamide