2-((2,4-Dimethylphenyl)amino)-1-(4-methoxyphenyl)ethanone , CAS No.155699-64-2

CAS: 155699-64-2 Cat. No.: D973662 Molecular Weight: 269.340

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)NCC(=O)C2=CC=C(C=C2)OC)C
• IUPAC Name: 2-(2,4-dimethylanilino)-1-(4-methoxyphenyl)ethanone
• InChIKey: VEJDHGZTEKZGOA-UHFFFAOYSA-N
• INCHI: 1S/C17H19NO2/c1-12-4-9-16(13(2)10-12)18-11-17(19)14-5-7-15(20-3)8-6-14/h4-10,18H,11H2,1-3H3
• Molecular Weight: 269.340

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: m-Xylenes Phenylalkylamines Phenoxy compounds Methoxybenzenes Benzoyl derivatives Aryl alkyl ketones Anisoles Aniline and substituted anilines Secondary alkylarylamines Alkyl aryl ethers Alpha-amino ketones Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Anisole - Benzoyl - Phenol ether - Aryl alkyl ketone - Aniline or substituted anilines - Phenylalkylamine - Methoxybenzene - Xylene - M-xylene - Phenoxy compound - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Benzenoid - Monocyclic benzene moiety - Alpha-aminoketone - Secondary amine - Ether - Hydrocarbon derivative - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Amine - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 269.340 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 269.142 Da
• Monoisotopic Mass: 269.142 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 310.000
• 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