(2H-1,3-benzodioxol-5-ylmethyl)[(2-methylphenyl)methyl]amine

• ChemBase编号: 310957
• 分子式: C16H17NO2
• 平均质量: 255.31168
• 单一同位素质量: 255.12592879
• SMILES: c12c(OCO1)ccc(c2)CNCc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1CNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H17NO2/c1-12-4-2-3-5-14(12)10-17-9-13-6-7-15-16(8-13)19-11-18-15/h2-8,17H,9-11H2,1H3
• InChIKey: MQTJXAAFBZGISI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-5-ylmethyl)[(2-methylphenyl)methyl]amine
• IUPAC传统名: (2H-1,3-benzodioxol-5-ylmethyl)[(2-methylphenyl)methyl]amine
• 别名: (1,3-benzodioxol-5-ylmethyl)(2-methylbenzyl)amine

登记号

• CAS号: 418779-97-2
• MDL号: MFCD01454676

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3720776
• LogD (pH = 7.4): 1.8690273
• Log P: 3.3927226
• 摩尔折射率: 74.7267 cm^3
• 极化性: 29.36526 Å^3
• 极化表面积: 30.49 Å^2