(2,4,6-trimethyl-3-{[(2-methylbutan-2-yl)amino]methyl}phenyl)methanol

• ChemBase ID: 858914
• Molecular Formular: C16H27NO
• Molecular Mass: 249.39168
• Monoisotopic Mass: 249.20926449
• SMILES: c1(c(c(cc(c1CO)C)C)CNC(CC)(C)C)C
• Canonical SMILES: OCc1c(C)cc(c(c1C)CNC(CC)(C)C)C
• InChI: InChI=1S/C16H27NO/c1-7-16(5,6)17-9-14-11(2)8-12(3)15(10-18)13(14)4/h8,17-18H,7,9-10H2,1-6H3
• InChIKey: JGLYJCOWMFQQIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4,6-trimethyl-3-{[(2-methylbutan-2-yl)amino]methyl}phenyl)methanol
• IUPAC Traditional name: (2,4,6-trimethyl-3-{[(2-methylbutan-2-yl)amino]methyl}phenyl)methanol
• Synonyms: (3-{[(1,1-dimethylpropyl)amino]methyl}-2,4,6-trimethylphenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.06661
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.65446156
• LogD (pH = 7.4): 1.2277949
• Log P: 3.880991
• Molar Refractivity: 79.5751 cm^3
• Polarizability: 30.68677 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: 3.58
• LOG S: -3.07
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5