3-(3-Chloro-4-methylanilino)-1-(4-methoxyphenyl)-1-propanone , CAS No.477334-03-5

CAS: 477334-03-5 Cat. No.: C965246 Peso molecular: 303.79 Número EC: 651-010-2 PubChem CID: 930312

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=C(C=C1)NCCC(=O)C2=CC=C(C=C2)OC)Cl
• IUPAC Name: 3-(3-chloro-4-methylanilino)-1-(4-methoxyphenyl)propan-1-one
• InChIKey: HBLAHAAAVMQJQO-UHFFFAOYSA-N
• INCHI: 1S/C17H18ClNO2/c1-12-3-6-14(11-16(12)18)19-10-9-17(20)13-4-7-15(21-2)8-5-13/h3-8,11,19H,9-10H2,1-2H3
• Isómeros SMILES: CC1=C(C=C(C=C1)NCCC(=O)C2=CC=C(C=C2)OC)Cl
• PubChem CID: 930312
• Peso molecular: 303.79

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Aminotoluenes Phenylalkylamines Phenoxy compounds Aniline and substituted anilines Anisoles Aryl alkyl ketones Methoxybenzenes Benzoyl derivatives Alkyl aryl ethers Secondary alkylarylamines Chlorobenzenes Aryl chlorides Beta-amino ketones Organic oxides Organochlorides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Anisole - Benzoyl - Phenol ether - Aryl alkyl ketone - Aniline or substituted anilines - Phenylalkylamine - Aminotoluene - Methoxybenzene - Phenoxy compound - Toluene - Secondary aliphatic/aromatic amine - Alkyl aryl ether - Chlorobenzene - Halobenzene - Beta-aminoketone - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Secondary amine - Ether - Organochloride - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organohalogen compound - Organopnictogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and 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

Propiedades químicas y físicas

• Peso molecular: 303.800 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 303.103 Da
• Monoisotopic Mass: 303.103 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 329.000
• 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