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

• ChemBase编号: 311085
• 分子式: C15H16N2O3
• 平均质量: 272.29914
• 单一同位素质量: 272.11609238
• SMILES: [N+](=O)(c1cc(CNCc2c(OC)cccc2)ccc1)[O-]
• Canonical SMILES: COc1ccccc1CNCc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C15H16N2O3/c1-20-15-8-3-2-6-13(15)11-16-10-12-5-4-7-14(9-12)17(18)19/h2-9,16H,10-11H2,1H3
• InChIKey: IBFZQXIEQZDGTO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 418790-82-6
• MDL号: MFCD01135679

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5610752
• LogD (pH = 7.4): 2.2954113
• Log P: 3.0383806
• 摩尔折射率: 76.7023 cm^3
• 极化性: 29.496727 Å^3
• 极化表面积: 64.4 Å^2