3-{[(1-hydroxybutan-2-yl)[(2-methylphenyl)methyl]amino]methyl}phenol

• ChemBase ID: 320314
• Molecular Formular: C19H25NO2
• Molecular Mass: 299.4073
• Monoisotopic Mass: 299.18852905
• SMILES: N(Cc1c(C)cccc1)(Cc1cc(O)ccc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1ccccc1C)Cc1cccc(c1)O)CO
• InChI: InChI=1S/C19H25NO2/c1-3-18(14-21)20(12-16-8-6-10-19(22)11-16)13-17-9-5-4-7-15(17)2/h4-11,18,21-22H,3,12-14H2,1-2H3
• InChIKey: QMOVRJUSZBRSRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1-hydroxybutan-2-yl)[(2-methylphenyl)methyl]amino]methyl}phenol
• IUPAC Traditional name: 3-{[(1-hydroxybutan-2-yl)[(2-methylphenyl)methyl]amino]methyl}phenol
• Synonyms: 3-{[[1-(hydroxymethyl)propyl](2-methylbenzyl)amino]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5281105
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0581359
• LogD (pH = 7.4): 2.7516334
• Log P: 3.7587674
• Molar Refractivity: 91.4705 cm^3
• Polarizability: 35.508595 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: 3.79
• LOG S: -3.04
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 7