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

• ChemBase编号: 310990
• 分子式: C15H14BrNO2
• 平均质量: 320.18116
• 单一同位素质量: 319.02079069
• SMILES: c12c(OCO1)ccc(c2)CNCc1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)CNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H14BrNO2/c16-13-3-1-2-11(6-13)8-17-9-12-4-5-14-15(7-12)19-10-18-14/h1-7,17H,8-10H2
• InChIKey: YOTNHLVWMFBIMD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 355814-90-3
• MDL号: MFCD01134841

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.71712077
• LogD (pH = 7.4): 2.3113859
• Log P: 3.648054
• 摩尔折射率: 77.3083 cm^3
• 极化性: 30.310787 Å^3
• 极化表面积: 30.49 Å^2