n-(2-Chlorophenyl)-2-(methylamino)benzamide - ≥95% , CAS No.66953-64-8

CAS: 66953-64-8 Cat. No.: N1025544 Molecular Weight: 260.720 EC Number: 979-699-8

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CNC1=CC=CC=C1C(=O)NC2=CC=CC=C2Cl
• IUPAC Name: N-(2-chlorophenyl)-2-(methylamino)benzamide
• InChIKey: IGHZHLIRWFWIEK-UHFFFAOYSA-N
• INCHI: 1S/C14H13ClN2O/c1-16-12-8-4-2-6-10(12)14(18)17-13-9-5-3-7-11(13)15/h2-9,16H,1H3,(H,17,18)
• Molecular Weight: 260.720

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Aminobenzoic acids and derivatives Anthranilamides Aniline and substituted anilines Phenylalkylamines Benzoyl derivatives Secondary alkylarylamines Chlorobenzenes Aryl chlorides Vinylogous amides Amino acids and derivatives Secondary carboxylic acid amides Hydrocarbon derivatives Organochlorides Organooxygen compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Aminobenzoic acid or derivatives - Anthranilamide - Benzamide - Benzoic acid or derivatives - Benzoyl - Aniline or substituted anilines - Phenylalkylamine - Chlorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Vinylogous amide - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Secondary amine - Carboxylic acid derivative - Organooxygen compound - Organohalogen compound - Organochloride - Amine - Organopnictogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound 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.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 260.720 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 260.072 Da
• Monoisotopic Mass: 260.072 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 285.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1