5,5-Dimethyl-3-[(4-methylphenyl)amino]cyclohex-2-en-1-one , CAS No.36646-78-3

CAS: 36646-78-3 Cat. No.: D1051980 PubChem CID: 744716

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)NC2=CC(=O)CC(C2)(C)C
• IUPAC Name: 5,5-dimethyl-3-(4-methylanilino)cyclohex-2-en-1-one
• InChIKey: AUTYGHSAKXEUSV-UHFFFAOYSA-N
• INCHI: 1S/C15H19NO/c1-11-4-6-12(7-5-11)16-13-8-14(17)10-15(2,3)9-13/h4-8,16H,9-10H2,1-3H3
• Isomeric SMILES: CC1=CC=C(C=C1)NC2=CC(=O)CC(C2)(C)C
• Alternate CAS: 36646-78-3
• PubChem CID: 744716

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminotoluenes
• Alternative Parents: Aniline and substituted anilines Secondary alkylarylamines Cyclohexenones Vinylogous amides Enamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Aminotoluene - Secondary aliphatic/aromatic amine - Cyclohexenone - Vinylogous amide - Ketone - Cyclic ketone - Secondary amine - Enamine - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 229.320 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 229.147 Da
• Monoisotopic Mass: 229.147 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 322.000
• 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