[3-(2-{[(propan-2-yl)amino]methyl}phenyl)phenyl]methanol

• ChemBase ID: 454388
• Molecular Formular: C17H21NO
• Molecular Mass: 255.35474
• Monoisotopic Mass: 255.1623143
• SMILES: c1(c2c(CNC(C)C)cccc2)cc(CO)ccc1
• Canonical SMILES: OCc1cccc(c1)c1ccccc1CNC(C)C
• InChI: InChI=1S/C17H21NO/c1-13(2)18-11-16-7-3-4-9-17(16)15-8-5-6-14(10-15)12-19/h3-10,13,18-19H,11-12H2,1-2H3
• InChIKey: KQDZCACZCXAPLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-{[(propan-2-yl)amino]methyl}phenyl)phenyl]methanol
• IUPAC Traditional name: (3-{2-[(isopropylamino)methyl]phenyl}phenyl)methanol
• Synonyms: {2'-[(isopropylamino)methyl]biphenyl-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.965788
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.040464446
• LogD (pH = 7.4): 0.5565869
• Log P: 3.1848533
• Molar Refractivity: 80.4255 cm^3
• Polarizability: 32.7583 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.97
• LOG S: -2.59
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5