N-[3-(aminomethyl)phenyl]benzamide hydrochloride - ≥95% , CAS No.1423032-67-0

CAS: 1423032-67-0 Cat. No.: N937068 EC Number: 825-193-6 PubChem CID: 71757087

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2)CN.Cl
• IUPAC Name: N-[3-(aminomethyl)phenyl]benzamide;hydrochloride
• InChIKey: ACTWCZNIRLPXFW-UHFFFAOYSA-N
• INCHI: 1S/C14H14N2O.ClH/c15-10-11-5-4-8-13(9-11)16-14(17)12-6-2-1-3-7-12;/h1-9H,10,15H2,(H,16,17);1H
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2)CN.Cl
• Alternate CAS: 1423032-67-0
• PubChem CID: 71757087

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: Benzamides Phenylmethylamines Benzylamines Benzoyl derivatives Aralkylamines Secondary carboxylic acid amides Amino acids and derivatives Organooxygen compounds Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Benzamide - Benzoic acid or derivatives - Benzoyl - Benzylamine - Phenylmethylamine - Aralkylamine - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Amine - Organonitrogen compound - Primary aliphatic amine - Organooxygen compound - Primary amine - Hydrochloride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen 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: 262.730 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 262.087 Da
• Monoisotopic Mass: 262.087 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 249.000
• 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: 2

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