3-[(3-Chloro-2-methylphenyl)amino]-5,5-dimethylcyclohex-2-en-1-one , CAS No.327981-30-6

CAS: 327981-30-6 Cat. No.: C1026153 PubChem CID: 790536

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=CC=C1Cl)NC2=CC(=O)CC(C2)(C)C
• IUPAC Name: 3-(3-chloro-2-methylanilino)-5,5-dimethylcyclohex-2-en-1-one
• InChIKey: LRNBORVFTDIRDN-UHFFFAOYSA-N
• INCHI: 1S/C15H18ClNO/c1-10-13(16)5-4-6-14(10)17-11-7-12(18)9-15(2,3)8-11/h4-7,17H,8-9H2,1-3H3
• Isómeros SMILES: CC1=C(C=CC=C1Cl)NC2=CC(=O)CC(C2)(C)C
• PubChem CID: 790536

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminotoluenes
• Alternative Parents: Aniline and substituted anilines Secondary alkylarylamines Cyclohexenones Chlorobenzenes Aryl chlorides Vinylogous amides Enamines Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminotoluene - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Cyclohexenone - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Vinylogous amide - Ketone - Cyclic ketone - Enamine - Secondary amine - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Amine - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aminotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and one amino 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: 263.760 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 263.108 Da
• Monoisotopic Mass: 263.108 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 362.000
• 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