N-(2-amino-5-chloro-4-methoxyphenyl)acetamide , CAS No.857553-74-3

CAS: 857553-74-3 Cat. No.: N931690 Molecular Weight: 214.65 PubChem CID: 56773835

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC(=C(C=C1N)OC)Cl
• IUPAC Name: N-(2-amino-5-chloro-4-methoxyphenyl)acetamide
• InChIKey: IGMIRDGDTCDZST-UHFFFAOYSA-N
• INCHI: 1S/C9H11ClN2O2/c1-5(13)12-8-3-6(10)9(14-2)4-7(8)11/h3-4H,11H2,1-2H3,(H,12,13)
• Isomeric SMILES: CC(=O)NC1=CC(=C(C=C1N)OC)Cl
• PubChem CID: 56773835
• Molecular Weight: 214.65

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Acetanilides
          • Level6 Haloacetanilides
            • Level7 M-haloacetanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Acetanilides - Haloacetanilides
• Direct Parent: M-haloacetanilides
• Alternative Parents: 2'-Aminoanilides N-acetylarylamines Methoxyanilines Aminophenyl ethers Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Chlorobenzenes Aryl chlorides Acetamides Secondary carboxylic acid amides Amino acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Primary amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-haloacetanilide - 2'-aminoanilide - Aminophenyl ether - N-acetylarylamine - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Aniline or substituted anilines - N-arylamide - Alkyl aryl ether - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Acetamide - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Ether - Carboxylic acid derivative - Organohalogen compound - Primary amine - Organic nitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as m-haloacetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group, which is in turn meta-substituted with a halogen atom.
• 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: 214.650 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 214.051 Da
• Monoisotopic Mass: 214.051 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 213.000
• 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