[(3-chlorophenyl)methyl][(2-methoxyphenyl)methyl]amine

• ChemBase编号: 311330
• 分子式: C15H16ClNO
• 平均质量: 261.74664
• 单一同位素质量: 261.09204182
• SMILES: c1(c(OC)cccc1)CNCc1cc(Cl)ccc1
• Canonical SMILES: COc1ccccc1CNCc1cccc(c1)Cl
• InChI: InChI=1S/C15H16ClNO/c1-18-15-8-3-2-6-13(15)11-17-10-12-5-4-7-14(16)9-12/h2-9,17H,10-11H2,1H3
• InChIKey: FNMJEHAPYJKVDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chlorophenyl)methyl][(2-methoxyphenyl)methyl]amine
• IUPAC传统名: [(3-chlorophenyl)methyl][(2-methoxyphenyl)methyl]amine
• 别名: (3-chlorobenzyl)(2-methoxybenzyl)amine

登记号

• CAS号: 423733-31-7
• MDL号: MFCD02107029

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.98812383
• LogD (pH = 7.4): 2.6938448
• Log P: 3.7024412
• 摩尔折射率: 75.1866 cm^3
• 极化性: 29.51121 Å^3
• 极化表面积: 21.26 Å^2