6-amino-1-benzyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 118410
• Molecular Formular: C16H16N2O
• Molecular Mass: 252.31104
• Monoisotopic Mass: 252.12626314
• SMILES: N1(c2c(cc(cc2)N)CCC1=O)Cc1ccccc1
• Canonical SMILES: Nc1ccc2c(c1)CCC(=O)N2Cc1ccccc1
• InChI: InChI=1S/C16H16N2O/c17-14-7-8-15-13(10-14)6-9-16(19)18(15)11-12-4-2-1-3-5-12/h1-5,7-8,10H,6,9,11,17H2
• InChIKey: NUQQPKSNJVUJOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-benzyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-amino-1-benzyl-3,4-dihydroquinolin-2-one
• Synonyms: 6-amino-1-benzyl-3,4-dihydroquinolin-2(1H)-one

Database IDs

• MDL Number: MFCD11987152
• PubChem SID: 162099108
• PubChem CID: 43446533

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2669723
• LogD (pH = 7.4): 2.2761142
• Log P: 2.276232
• Molar Refractivity: 76.6148 cm^3
• Polarizability: 28.900751 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.415

Product Information

• Purity: 95+%