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

• ChemBase编号: 310863
• 分子式: C14H23NO2
• 平均质量: 237.33792
• 单一同位素质量: 237.17287898
• SMILES: c1(c(cc(cc1)OC)OC)CNC(CC)CC
• Canonical SMILES: CCC(NCc1ccc(cc1OC)OC)CC
• InChI: InChI=1S/C14H23NO2/c1-5-12(6-2)15-10-11-7-8-13(16-3)9-14(11)17-4/h7-9,12,15H,5-6,10H2,1-4H3
• InChIKey: ABKLHMFETKGKJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,4-dimethoxyphenyl)methyl](pentan-3-yl)amine
• IUPAC传统名: [(2,4-dimethoxyphenyl)methyl](pentan-3-yl)amine
• 别名: (2,4-dimethoxybenzyl)(1-ethylpropyl)amine

登记号

• CAS号: 416891-71-9
• MDL号: MFCD01468665

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13073209
• LogD (pH = 7.4): 1.0019603
• Log P: 3.03468
• 摩尔折射率: 70.4478 cm^3
• 极化性: 27.94383 Å^3
• 极化表面积: 30.49 Å^2