3-amino-2,7,7-trimethyl-4-phenyl-5,6,7,8-tetrahydroquinolin-5-one

• ChemBase ID: 199687
• Molecular Formular: C18H20N2O
• Molecular Mass: 280.3642
• Monoisotopic Mass: 280.15756327
• SMILES: c12c(c(c(nc1CC(CC2=O)(C)C)C)N)c1ccccc1
• Canonical SMILES: O=C1CC(C)(C)Cc2c1c(c1ccccc1)c(c(n2)C)N
• InChI: InChI=1S/C18H20N2O/c1-11-17(19)15(12-7-5-4-6-8-12)16-13(20-11)9-18(2,3)10-14(16)21/h4-8H,9-10,19H2,1-3H3
• InChIKey: CUTYDLAYFUMSAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2,7,7-trimethyl-4-phenyl-5,6,7,8-tetrahydroquinolin-5-one
• IUPAC Traditional name: 3-amino-2,7,7-trimethyl-4-phenyl-6,8-dihydroquinolin-5-one

Database IDs

• PubChem SID: 164255597
• PubChem CID: 908231

CALCULATED PROPERTIES

• Acid pKa: 17.108715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3930407
• LogD (pH = 7.4): 2.4729807
• Log P: 2.474104
• Molar Refractivity: 85.1978 cm^3
• Polarizability: 33.70834 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds