4-methyl-N-(4-methylbenzyl)benzamide , CAS No.33515-44-5

CAS: 33515-44-5 Cat. No.: M1001906 Molecular Weight: 239.310 EC Number: 141-009-0

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)CNC(=O)C2=CC=C(C=C2)C
• IUPAC Name: 4-methyl-N-[(4-methylphenyl)methyl]benzamide
• InChIKey: SUMHSAVOXNKVKB-UHFFFAOYSA-N
• INCHI: 1S/C16H17NO/c1-12-3-7-14(8-4-12)11-17-16(18)15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3,(H,17,18)
• Molecular Weight: 239.310

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 N-benzylbenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: N-benzylbenzamides
• Alternative Parents: p-Toluamides Benzoyl derivatives Secondary carboxylic acid amides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-benzylbenzamide - P-toluamide - Toluamide - Benzoyl - Toluene - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylbenzamides. These are compounds containing a benzamide moiety that is N-linked to a benzyl group.
• 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: 239.310 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 239.131 Da
• Monoisotopic Mass: 239.131 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 260.000
• 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