1-benzoyl-1,2,3,4-tetrahydroquinolin-6-amine

• ChemBase ID: 118379
• Molecular Formular: C16H16N2O
• Molecular Mass: 252.31104
• Monoisotopic Mass: 252.12626314
• SMILES: N1(C(=O)c2ccccc2)c2c(cc(cc2)N)CCC1
• Canonical SMILES: Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1
• InChI: InChI=1S/C16H16N2O/c17-14-8-9-15-13(11-14)7-4-10-18(15)16(19)12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10,17H2
• InChIKey: OUQDZNUIDTTYFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-1,2,3,4-tetrahydroquinolin-6-amine
• IUPAC Traditional name: 1-benzoyl-3,4-dihydro-2H-quinolin-6-amine
• Synonyms: 1-benzoyl-1,2,3,4-tetrahydroquinolin-6-amine

Database IDs

• MDL Number: MFCD09261804
• PubChem SID: 162098499
• PubChem CID: 16642530

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5769706
• LogD (pH = 7.4): 2.5846293
• Log P: 2.584728
• Molar Refractivity: 77.3184 cm^3
• Polarizability: 28.878162 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.769

Product Information

• Purity: 95+%