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

• ChemBase ID: 14062
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: C1(CC(=CC(=O)C1)Nc1c(cc(cc1)C)N)(C)C
• Canonical SMILES: O=C1C=C(Nc2ccc(cc2N)C)CC(C1)(C)C
• InChI: InChI=1S/C15H20N2O/c1-10-4-5-14(13(16)6-10)17-11-7-12(18)9-15(2,3)8-11/h4-7,17H,8-9,16H2,1-3H3
• InChIKey: WKZPUKHFQXSMLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00245691
• PubChem SID: 160977369
• PubChem CID: 651745

CALCULATED PROPERTIES

• Acid pKa: 17.02287
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3569884
• LogD (pH = 7.4): 2.3650236
• Log P: 2.3651268
• Molar Refractivity: 78.1428 cm^3
• Polarizability: 28.210667 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false