1-benzoyl-1,2,3,4-tetrahydroquinolin-7-amine

• ChemBase ID: 118375
• Molecular Formular: C16H16N2O
• Molecular Mass: 252.31104
• Monoisotopic Mass: 252.12626314
• SMILES: N1(C(=O)c2ccccc2)c2cc(N)ccc2CCC1
• Canonical SMILES: Nc1ccc2c(c1)N(CCC2)C(=O)c1ccccc1
• InChI: InChI=1S/C16H16N2O/c17-14-9-8-12-7-4-10-18(15(12)11-14)16(19)13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,17H2
• InChIKey: UFLGDKJOLRAYCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-1,2,3,4-tetrahydroquinolin-7-amine
• IUPAC Traditional name: 1-benzoyl-3,4-dihydro-2H-quinolin-7-amine
• Synonyms: 1-benzoyl-1,2,3,4-tetrahydroquinolin-7-amine

Database IDs

• MDL Number: MFCD09261819
• PubChem SID: 162090233
• PubChem CID: 16642544

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5758827
• LogD (pH = 7.4): 2.5846155
• Log P: 2.584728
• Molar Refractivity: 77.3184 cm^3
• Polarizability: 28.879322 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+%