2-[benzyl(methyl)amino]-2-phenylbutan-1-ol

• ChemBase编号: 161641
• 分子式: C18H23NO
• 平均质量: 269.38132
• 单一同位素质量: 269.17796436
• SMILES: c1(CN(C(c2ccccc2)(CO)CC)C)ccccc1
• Canonical SMILES: CCC(c1ccccc1)(N(Cc1ccccc1)C)CO
• InChI: InChI=1S/C18H23NO/c1-3-18(15-20,17-12-8-5-9-13-17)19(2)14-16-10-6-4-7-11-16/h4-13,20H,3,14-15H2,1-2H3
• InChIKey: WVCKSRCCDDRZCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[benzyl(methyl)amino]-2-phenylbutan-1-ol
• IUPAC传统名: 2-[benzyl(methyl)amino]-2-phenylbutan-1-ol
• 别名: N-Benzyl-N-methyl 1-Phenyl-1-hydroxymethyl-1-propanamine; β-Ethyl-β-[methyl(phenylmethyl)amino]benzeneethanol; 2-(N-Benzyl-N-methyl)amino-2-phenylbutanol

登记号

• PubChem SID: 162255776
• PubChem CID: 71313854

理论计算性质

• Acid pKa: 14.677129
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.53634405
• LogD (pH = 7.4): 2.0451581
• Log P: 3.8118799
• 摩尔折射率: 84.338 cm^3
• 极化性: 33.180843 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Colourless Oil

详细说明

Toronto Research Chemicals - B285660

Intermediate in the preparation of Trimebutine metabolites.