4-(4-{[(2-hydroxyethyl)(methyl)amino]methyl}phenyl)-2-methylbutan-2-ol

• ChemBase ID: 523680
• Molecular Formular: C15H25NO2
• Molecular Mass: 251.3645
• Monoisotopic Mass: 251.18852905
• SMILES: C(CCc1ccc(CN(CCO)C)cc1)(O)(C)C
• Canonical SMILES: OCCN(Cc1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C15H25NO2/c1-15(2,18)9-8-13-4-6-14(7-5-13)12-16(3)10-11-17/h4-7,17-18H,8-12H2,1-3H3
• InChIKey: DAAVKGXZKNQIRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[(2-hydroxyethyl)(methyl)amino]methyl}phenyl)-2-methylbutan-2-ol
• IUPAC Traditional name: 4-(4-{[(2-hydroxyethyl)(methyl)amino]methyl}phenyl)-2-methylbutan-2-ol
• Synonyms: 4-(4-{[(2-hydroxyethyl)(methyl)amino]methyl}phenyl)-2-methyl-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.175781
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1840057
• LogD (pH = 7.4): 0.49973595
• Log P: 1.8875724
• Molar Refractivity: 76.1219 cm^3
• Polarizability: 29.594147 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: 2.08
• LOG S: -1.8
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 7