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

• ChemBase编号: 310942
• 分子式: C17H21NO3
• 平均质量: 287.35354
• 单一同位素质量: 287.15214354
• SMILES: c1(c(ccc(c1)OC)CNCc1cc(OC)ccc1)OC
• Canonical SMILES: COc1ccc(c(c1)OC)CNCc1cccc(c1)OC
• InChI: InChI=1S/C17H21NO3/c1-19-15-6-4-5-13(9-15)11-18-12-14-7-8-16(20-2)10-17(14)21-3/h4-10,18H,11-12H2,1-3H3
• InChIKey: PRKZXYUGWVSZGE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 355816-85-2
• MDL号: MFCD01134993

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.113488905
• LogD (pH = 7.4): 1.8300741
• Log P: 2.7830539
• 摩尔折射率: 83.3082 cm^3
• 极化性: 32.681942 Å^3
• 极化表面积: 39.72 Å^2