3-[(4-methoxyphenyl)amino]-5,5-dimethylcyclohex-2-en-1-one

• ChemBase ID: 58359
• Molecular Formular: C15H19NO2
• Molecular Mass: 245.31686
• Monoisotopic Mass: 245.14157885
• SMILES: C1C(CC(=CC1=O)Nc1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)NC1=CC(=O)CC(C1)(C)C
• InChI: InChI=1S/C15H19NO2/c1-15(2)9-12(8-13(17)10-15)16-11-4-6-14(18-3)7-5-11/h4-8,16H,9-10H2,1-3H3
• InChIKey: NRCVKUDLIIDNJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methoxyphenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
• IUPAC Traditional name: 3-[(4-methoxyphenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
• Synonyms: 3-[(4-Methoxyphenyl)amino]-5,5-dimethylcyclohex-2-en-1-one

Database IDs

• MDL Number: MFCD00128469
• PubChem SID: 162063122
• PubChem CID: 698514

CALCULATED PROPERTIES

• Acid pKa: 18.40986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5229332
• LogD (pH = 7.4): 2.52296
• Log P: 2.5229602
• Molar Refractivity: 74.8644 cm^3
• Polarizability: 27.817251 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false