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

• ChemBase编号: 858914
• 分子式: C16H27NO
• 平均质量: 249.39168
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (2,4,6-trimethyl-3-{[(2-methylbutan-2-yl)amino]methyl}phenyl)methanol
• IUPAC传统名: (2,4,6-trimethyl-3-{[(2-methylbutan-2-yl)amino]methyl}phenyl)methanol
• 别名: (3-{[(1,1-dimethylpropyl)amino]methyl}-2,4,6-trimethylphenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.06661
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.65446156
• LogD (pH = 7.4): 1.2277949
• Log P: 3.880991
• 摩尔折射率: 79.5751 cm^3
• 极化性: 30.68677 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.58
• LOG S: -3.07
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5