3-(4-Iodoanilino)-1-(4-methylphenyl)-1-propanone , CAS No.339251-47-7

CAS: 339251-47-7 Cat. No.: I956205 Peso molecular: 365.21 Número EC: 646-694-4 PubChem CID: 2063631

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)C(=O)CCNC2=CC=C(C=C2)I
• IUPAC Name: 3-(4-iodoanilino)-1-(4-methylphenyl)propan-1-one
• InChIKey: JKXLMRXZRORAKP-UHFFFAOYSA-N
• INCHI: 1S/C16H16INO/c1-12-2-4-13(5-3-12)16(19)10-11-18-15-8-6-14(17)7-9-15/h2-9,18H,10-11H2,1H3
• Isómeros SMILES: CC1=CC=C(C=C1)C(=O)CCNC2=CC=C(C=C2)I
• PubChem CID: 2063631
• Peso molecular: 365.21

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: Phenylalkylamines Benzoyl derivatives Aryl alkyl ketones Aniline and substituted anilines Toluenes Secondary alkylarylamines Iodobenzenes Beta-amino ketones Aryl iodides Organopnictogen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoyl - Aryl alkyl ketone - Aniline or substituted anilines - Phenylalkylamine - Halobenzene - Iodobenzene - Secondary aliphatic/aromatic amine - Toluene - Aryl iodide - Aryl halide - Beta-aminoketone - Monocyclic benzene moiety - Benzenoid - Secondary amine - Organonitrogen compound - Organoiodide - Organohalogen compound - Amine - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - 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: 365.210 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 365.028 Da
• Monoisotopic Mass: 365.028 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 278.000
• 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