[(2,3-dimethoxyphenyl)methyl][(4-methoxyphenyl)methyl]amine

• ChemBase编号: 310828
• 分子式: C17H21NO3
• 平均质量: 287.35354
• 单一同位素质量: 287.15214354
• SMILES: c1(c(CNCc2ccc(cc2)OC)cccc1OC)OC
• Canonical SMILES: COc1ccc(cc1)CNCc1cccc(c1OC)OC
• InChI: InChI=1S/C17H21NO3/c1-19-15-9-7-13(8-10-15)11-18-12-14-5-4-6-16(20-2)17(14)21-3/h4-10,18H,11-12H2,1-3H3
• InChIKey: BTNQGADLTIKABN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,3-dimethoxyphenyl)methyl][(4-methoxyphenyl)methyl]amine
• IUPAC传统名: [(2,3-dimethoxyphenyl)methyl][(4-methoxyphenyl)methyl]amine
• 别名: (2,3-dimethoxybenzyl)(4-methoxybenzyl)amine

登记号

• CAS号: 416888-99-8
• MDL号: MFCD02106008

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10156227
• LogD (pH = 7.4): 1.8155453
• Log P: 2.7830539
• 摩尔折射率: 83.3082 cm^3
• 极化性: 32.683475 Å^3
• 极化表面积: 39.72 Å^2