2-(4-aminophenyl)-1-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase ID: 266938
• Molecular Formular: C17H18N2O
• Molecular Mass: 266.33762
• Monoisotopic Mass: 266.14191321
• SMILES: N1(C(=O)Cc2ccc(N)cc2)c2c(CCC1)cccc2
• Canonical SMILES: Nc1ccc(cc1)CC(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C17H18N2O/c18-15-9-7-13(8-10-15)12-17(20)19-11-3-5-14-4-1-2-6-16(14)19/h1-2,4,6-10H,3,5,11-12,18H2
• InChIKey: RGHPZWWKTGVVPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)-1-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-aminophenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
• Synonyms: 2-(4-aminophenyl)-1-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD09741162
• PubChem SID: 164322848
• PubChem CID: 16794332

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5427353
• LogD (pH = 7.4): 2.5646071
• Log P: 2.5648932
• Molar Refractivity: 81.3698 cm^3
• Polarizability: 30.748047 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 2.312

Product Information

• Purity: 95%