3-[({[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}(methyl)amino)methyl]phenol

• ChemBase ID: 840759
• Molecular Formular: C20H27NO2
• Molecular Mass: 313.43388
• Monoisotopic Mass: 313.20417911
• SMILES: N(Cc1cc(O)ccc1)(Cc1ccc(CCC(O)(C)C)cc1)C
• Canonical SMILES: CN(Cc1cccc(c1)O)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H27NO2/c1-20(2,23)12-11-16-7-9-17(10-8-16)14-21(3)15-18-5-4-6-19(22)13-18/h4-10,13,22-23H,11-12,14-15H2,1-3H3
• InChIKey: DILSORCZSWPKKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}(methyl)amino)methyl]phenol
• IUPAC Traditional name: 3-[({[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}(methyl)amino)methyl]phenol
• Synonyms: 3-{[[4-(3-hydroxy-3-methylbutyl)benzyl](methyl)amino]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.461065
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2806734
• LogD (pH = 7.4): 3.0469568
• Log P: 3.773251
• Molar Refractivity: 96.4231 cm^3
• Polarizability: 37.353004 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.47
• LOG S: -2.86
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 7