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

• ChemBase ID: 74580
• Molecular Formular: C14H17ClN2O
• Molecular Mass: 264.75058
• Monoisotopic Mass: 264.10294085
• SMILES: N(C1=CC(=O)CC(C1)(C)C)c1c(cc(cc1)Cl)N
• Canonical SMILES: O=C1C=C(Nc2ccc(cc2N)Cl)CC(C1)(C)C
• InChI: InChI=1S/C14H17ClN2O/c1-14(2)7-10(6-11(18)8-14)17-13-4-3-9(15)5-12(13)16/h3-6,17H,7-8,16H2,1-2H3
• InChIKey: SPMQMVCURANVJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00129199
• PubChem SID: 162039499
• PubChem CID: 2737694

CALCULATED PROPERTIES

• Acid pKa: 16.428114
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4550235
• LogD (pH = 7.4): 2.4557412
• Log P: 2.4557502
• Molar Refractivity: 77.9064 cm^3
• Polarizability: 28.29472 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true