[3-(2-methylquinolin-5-yl)phenyl]methanamine

• ChemBase ID: 368773
• Molecular Formular: C17H16N2
• Molecular Mass: 248.32234
• Monoisotopic Mass: 248.13134852
• SMILES: c12c(c3cc(CN)ccc3)cccc1nc(cc2)C
• Canonical SMILES: NCc1cccc(c1)c1cccc2c1ccc(n2)C
• InChI: InChI=1S/C17H16N2/c1-12-8-9-16-15(6-3-7-17(16)19-12)14-5-2-4-13(10-14)11-18/h2-10H,11,18H2,1H3
• InChIKey: VZYYCUMNCGJGGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-methylquinolin-5-yl)phenyl]methanamine
• IUPAC Traditional name: [3-(2-methylquinolin-5-yl)phenyl]methanamine
• Synonyms: 1-[3-(2-methylquinolin-5-yl)phenyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.06540158
• LogD (pH = 7.4): 1.0280347
• Log P: 3.0352645
• Molar Refractivity: 78.1804 cm^3
• Polarizability: 33.30864 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.17
• LOG S: -2.71
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2