2-(4-aminophenyl)quinoline-4-carboxamide

• ChemBase ID: 311715
• Molecular Formular: C16H13N3O
• Molecular Mass: 263.29392
• Monoisotopic Mass: 263.10586205
• SMILES: c1(cc(nc2c1cccc2)c1ccc(N)cc1)C(=O)N
• Canonical SMILES: Nc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)N
• InChI: InChI=1S/C16H13N3O/c17-11-7-5-10(6-8-11)15-9-13(16(18)20)12-3-1-2-4-14(12)19-15/h1-9H,17H2,(H2,18,20)
• InChIKey: ZDNWNEUJPGXWSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)quinoline-4-carboxamide
• IUPAC Traditional name: 2-(4-aminophenyl)quinoline-4-carboxamide
• Synonyms: 2-(4-aminophenyl)-4-quinolinecarboxamide

Database IDs

• CAS Number: 444151-71-7
• MDL Number: MFCD02602287

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1800683
• LogD (pH = 7.4): 2.1856194
• Log P: 2.1856904
• Molar Refractivity: 78.5223 cm^3
• Polarizability: 31.955408 Å^3
• Polar Surface Area: 82.0 Å^2