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

• ChemBase ID: 11403
• Molecular Formular: C14H18N2O
• Molecular Mass: 230.30552
• Monoisotopic Mass: 230.14191321
• SMILES: C1(=CC(=O)CC(C1)(C)C)Nc1c(N)cccc1
• Canonical SMILES: O=C1C=C(Nc2ccccc2N)CC(C1)(C)C
• InChI: InChI=1S/C14H18N2O/c1-14(2)8-10(7-11(17)9-14)16-13-6-4-3-5-12(13)15/h3-7,16H,8-9,15H2,1-2H3
• InChIKey: XNPJRPDGAPQDSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-aminophenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
• IUPAC Traditional name: 3-[(2-aminophenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
• Synonyms: 3-(2-Amino-phenylamino)-5,5-dimethyl-cyclohex-2-enone

Database IDs

• CAS Number: 39222-69-0
• MDL Number: MFCD00156635
• PubChem SID: 160974710
• PubChem CID: 2831217

CALCULATED PROPERTIES

• Acid pKa: 16.689623
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8461529
• LogD (pH = 7.4): 1.8516352
• Log P: 1.8517056
• Molar Refractivity: 73.1016 cm^3
• Polarizability: 26.445696 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