3-[(4-methylphenyl)amino]cyclohex-2-en-1-one

• ChemBase ID: 58357
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: C1CCC(=CC1=O)Nc1ccc(cc1)C
• Canonical SMILES: O=C1CCCC(=C1)Nc1ccc(cc1)C
• InChI: InChI=1S/C13H15NO/c1-10-5-7-11(8-6-10)14-12-3-2-4-13(15)9-12/h5-9,14H,2-4H2,1H3
• InChIKey: VMGZMSSSOYIPIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methylphenyl)amino]cyclohex-2-en-1-one
• IUPAC Traditional name: 3-[(4-methylphenyl)amino]cyclohex-2-en-1-one
• Synonyms: 3-[(4-Methylphenyl)amino]cyclohex-2-en-1-one

Database IDs

• MDL Number: MFCD01109145
• PubChem SID: 162063120
• PubChem CID: 2748624

CALCULATED PROPERTIES

• Acid pKa: 17.872816
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.606973
• LogD (pH = 7.4): 2.6069865
• Log P: 2.6069868
• Molar Refractivity: 64.4187 cm^3
• Polarizability: 23.39109 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false