ContaminantDB: 3-Amino-4-methoxybenzanilide

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:06:38 UTC

Update Date

2016-11-09 01:14:01 UTC

Accession Number

CHEM009525

Identification

Common Name

3-Amino-4-methoxybenzanilide

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Amanta-sulfate-azu	HMDB
Amantadin stada	HMDB
Amanta	HMDB
Amantadine	HMDB
Viregyt	HMDB
Infecto-flu	HMDB
Hydrochloride, amantadine	HMDB
Infecto flu	HMDB
PMS-Amantadine	HMDB
Cerebramed	HMDB
Amantasulfateazu	HMDB
AZU, amantadin	HMDB
Amantadin-neuraxpharm	HMDB
Mantadix	HMDB
Amantadin azu	HMDB
Amantadin-ratiopharm	HMDB
Amantadina juventus	HMDB
Amantadin ratiopharm	HMDB
Sulfate, amantadine	HMDB
1 Aminoadamantane	HMDB
1-Aminoadamantane	HMDB
Amanta sulfate azu	HMDB
Stada, amantadin	HMDB
Gen amantadine	HMDB
GenAmantadine	HMDB
Llorente, amantadina	HMDB
Symadine	HMDB
PMSAmantadine	HMDB
Amantadine hydrochloride	HMDB
PMS Amantadine	HMDB
Amanta-hci-azu	HMDB
Adekin	HMDB
Amixx	HMDB
Gen-amantadine	HMDB
Adamantylamine	HMDB
AmantaHCIAZU	HMDB
Amantadina llorente	HMDB
Endantadine	HMDB
AL, amantadin	HMDB
Infex	HMDB
Tregor	HMDB
Symmetrel	HMDB
Amantadin neuraxpharm	HMDB
Amantadine sulfate	HMDB
Midantan	HMDB
Amanta hci azu	HMDB
Amantadinneuraxpharm	HMDB
Aman	HMDB
Wiregyt	HMDB
InfectoFlu	HMDB
Juventus, amantadina	HMDB
Amantadin al	HMDB
Amantadinratiopharm	HMDB

Chemical Formula

C₁₄H₁₄N₂O₂

Average Molecular Mass

242.278 g/mol

Monoisotopic Mass

242.106 g/mol

CAS Registry Number

120-35-4

IUPAC Name

3-amino-4-methoxy-N-phenylbenzene-1-carboximidic acid

Traditional Name

3-amino-4-methoxy-N-phenylbenzenecarboximidic acid

SMILES

COC1=C(N)C=C(C=C1)C(O)=NC1=CC=CC=C1

InChI Identifier

InChI=1S/C14H14N2O2/c1-18-13-8-7-10(9-12(13)15)14(17)16-11-5-3-2-4-6-11/h2-9H,15H2,1H3,(H,16,17)

InChI Key

LHMQDVIHBXWNII-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
Aminobenzoic acid or derivatives
Benzamide
Aminophenyl ether
Benzoic acid or derivatives
Methoxyaniline
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Aniline or substituted anilines
Methoxybenzene
Alkyl aryl ether
Carboxamide group
Amino acid or derivatives
Secondary carboxylic acid amide
Ether
Carboxylic acid derivative
Primary amine
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Amine
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
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	0.1 g/L	ALOGPS
logP	2.25	ALOGPS
logP	2.81	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	6.56	ChemAxon
pKa (Strongest Basic)	3.34	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	67.84 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	73.51 m³·mol⁻¹	ChemAxon
Polarizability	26.24 Å³	ChemAxon
Number of Rings	2	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fdp-5930000000-43ef40724f10fa14d938	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-1090000000-20db7b852a68746ea4c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-4490000000-00c5dddf7675fcd8db4a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00r6-9300000000-7a25ac86f618b8f5471b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-7a3d6599fa386570ce63	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0490000000-da5a7bc83077ff4d3f4c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-7910000000-4ef2f06b531be909148a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-b95f1c2b8c6e4595777e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-0980000000-14486d9dee0b32bed37f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-6900000000-79613f6c264c5fbf43a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-89e0cbe5eca3165b8904	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-1930000000-6abfd0f77831f2469b45	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-8920000000-ebd317e81b5efaa16382	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

HMDB0245807

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

8119

ChEBI ID

Not Available

PubChem Compound ID

8426

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.

3-Amino-4-methoxybenzanilide (CHEM009525)

Structure for CHEM009525: 3-Amino-4-methoxybenzanilide