[(3-ethoxy-4-methoxyphenyl)methyl](pentan-3-yl)amine

• ChemBase编号: 310935
• 分子式: C15H25NO2
• 平均质量: 251.3645
• 单一同位素质量: 251.18852905
• SMILES: c1(c(ccc(c1)CNC(CC)CC)OC)OCC
• Canonical SMILES: CCOc1cc(CNC(CC)CC)ccc1OC
• InChI: InChI=1S/C15H25NO2/c1-5-13(6-2)16-11-12-8-9-14(17-4)15(10-12)18-7-3/h8-10,13,16H,5-7,11H2,1-4H3
• InChIKey: JOGMLUQRNFKIHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethoxy-4-methoxyphenyl)methyl](pentan-3-yl)amine
• IUPAC传统名: [(3-ethoxy-4-methoxyphenyl)methyl](pentan-3-yl)amine
• 别名: (3-ethoxy-4-methoxybenzyl)(1-ethylpropyl)amine

登记号

• CAS号: 418778-20-8
• MDL号: MFCD02208650

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.17790827
• LogD (pH = 7.4): 0.95291466
• Log P: 3.3914878
• 摩尔折射率: 75.1964 cm^3
• 极化性: 29.789904 Å^3
• 极化表面积: 30.49 Å^2