6-[amino(phenyl)methyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 281695
• Molecular Formular: C16H16N2O
• Molecular Mass: 252.31104
• Monoisotopic Mass: 252.12626314
• SMILES: N1c2c(cc(C(c3ccccc3)N)cc2)CCC1=O
• Canonical SMILES: O=C1CCc2c(N1)ccc(c2)C(c1ccccc1)N
• InChI: InChI=1S/C16H16N2O/c17-16(11-4-2-1-3-5-11)13-6-8-14-12(10-13)7-9-15(19)18-14/h1-6,8,10,16H,7,9,17H2,(H,18,19)
• InChIKey: JTQITNPJRBEYJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[amino(phenyl)methyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-[amino(phenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 6-[amino(phenyl)methyl]-1,2,3,4-tetrahydroquinolin-2-one

Database IDs

• MDL Number: MFCD12625438
• PubChem SID: 180667226
• PubChem CID: 43197491

CALCULATED PROPERTIES

• Acid pKa: 13.861442
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.48035845
• LogD (pH = 7.4): 0.82693297
• Log P: 2.4266274
• Molar Refractivity: 76.9421 cm^3
• Polarizability: 29.291912 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.596

Product Information

• Purity: 95%