4-Anilino-4-methylpentan-2-one , CAS No.88187-84-2

CAS: 88187-84-2 Cat. No.: A1058019 Peso molecular: 227.74 PubChem CID: 789432

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(=O)CC(C)(C)NC1=CC=CC=C1
• IUPAC Name: 4-anilino-4-methylpentan-2-one
• InChIKey: HNIGAMRCLLBTGL-UHFFFAOYSA-N
• INCHI: 1S/C12H17NO/c1-10(14)9-12(2,3)13-11-7-5-4-6-8-11/h4-8,13H,9H2,1-3H3
• Isómeros SMILES: CC(=O)CC(C)(C)NC1=CC=CC=C1
• PubChem CID: 789432
• Peso molecular: 227.74

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass Amines
        • Level5 Aralkylamines
          • Level6 Phenylalkylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Aralkylamines
• Direct Parent: Phenylalkylamines
• Alternative Parents: Aniline and substituted anilines Secondary alkylarylamines Beta-amino ketones Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Benzenoid - Beta-aminoketone - Monocyclic benzene moiety - Ketone - Secondary amine - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl 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: 191.270 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 191.131 Da
• Monoisotopic Mass: 191.131 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 192.000
• 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