3-[(4-Methoxyphenyl)amino]cyclohex-2-en-1-one - ≥90% , CAS No.36646-77-2

CAS: 36646-77-2 Cat. No.: M1045951 Molecular Weight: 217.27 PubChem CID: 786615

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)NC2=CC(=O)CCC2
• IUPAC Name: 3-(4-methoxyanilino)cyclohex-2-en-1-one
• InChIKey: OMJNZLJMPGAMBL-UHFFFAOYSA-N
• INCHI: 1S/C13H15NO2/c1-16-13-7-5-10(6-8-13)14-11-3-2-4-12(15)9-11/h5-9,14H,2-4H2,1H3
• Isomeric SMILES: COC1=CC=C(C=C1)NC2=CC(=O)CCC2
• PubChem CID: 786615
• Molecular Weight: 217.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Aminophenyl ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Aminophenyl ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminophenyl ethers
• Alternative Parents: Methoxyanilines Phenoxy compounds Methoxybenzenes Anisoles Secondary alkylarylamines Cyclohexenones Alkyl aryl ethers Vinylogous amides Enamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminophenyl ether - Methoxyaniline - Phenoxy compound - Anisole - Methoxybenzene - Aniline or substituted anilines - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Cyclohexenone - Monocyclic benzene moiety - Vinylogous amide - Ketone - Cyclic ketone - Secondary amine - Ether - Enamine - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Amine - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminophenyl ethers. These are aromatic compounds that contain a phenol ether, which carries an amine group on the benzene ring.
• 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: 217.260 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 217.11 Da
• Monoisotopic Mass: 217.11 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 16
• 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