3-(2-{[(butan-2-yl)amino]methyl}phenyl)phenol

• ChemBase ID: 531764
• Molecular Formular: C17H21NO
• Molecular Mass: 255.35474
• Monoisotopic Mass: 255.1623143
• SMILES: c1(c2c(CNC(CC)C)cccc2)cc(O)ccc1
• Canonical SMILES: CCC(NCc1ccccc1c1cccc(c1)O)C
• InChI: InChI=1S/C17H21NO/c1-3-13(2)18-12-15-7-4-5-10-17(15)14-8-6-9-16(19)11-14/h4-11,13,18-19H,3,12H2,1-2H3
• InChIKey: UMMXNOFGZIDTKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[(butan-2-yl)amino]methyl}phenyl)phenol
• IUPAC Traditional name: 3-{2-[(sec-butylamino)methyl]phenyl}phenol
• Synonyms: 2'-[(sec-butylamino)methyl]biphenyl-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.685022
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9437683
• LogD (pH = 7.4): 1.4982239
• Log P: 3.38267
• Molar Refractivity: 80.1145 cm^3
• Polarizability: 32.74895 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: 3.94
• LOG S: -2.84
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5