N-[3-(methylamino)phenyl]acetamide , CAS No.813425-43-3

CAS: 813425-43-3 Cat. No.: N930933 Molecular Weight: 164.200

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC=CC(=C1)NC
• IUPAC Name: N-[3-(methylamino)phenyl]acetamide
• InChIKey: FWQIENRDARREMJ-UHFFFAOYSA-N
• INCHI: 1S/C9H12N2O/c1-7(12)11-9-5-3-4-8(6-9)10-2/h3-6,10H,1-2H3,(H,11,12)
• Molecular Weight: 164.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetanilides
• Alternative Parents: N-acetylarylamines Phenylalkylamines Aniline and substituted anilines Secondary alkylarylamines Acetamides Secondary carboxylic acid amides Amino acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acetanilide - N-acetylarylamine - N-arylamide - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - Acetamide - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Secondary amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Carbonyl group - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl 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: 164.200 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 164.095 Da
• Monoisotopic Mass: 164.095 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 159.000
• 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