(pentan-3-yl)[(3,4,5-trimethoxyphenyl)methyl]amine

• ChemBase编号: 310977
• 分子式: C15H25NO3
• 平均质量: 267.3639
• 单一同位素质量: 267.18344367
• SMILES: c1(c(cc(cc1OC)CNC(CC)CC)OC)OC
• Canonical SMILES: CCC(NCc1cc(OC)c(c(c1)OC)OC)CC
• InChI: InChI=1S/C15H25NO3/c1-6-12(7-2)16-10-11-8-13(17-3)15(19-5)14(9-11)18-4/h8-9,12,16H,6-7,10H2,1-5H3
• InChIKey: GCXHLFMXRIUUMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (pentan-3-yl)[(3,4,5-trimethoxyphenyl)methyl]amine
• IUPAC传统名: pentan-3-yl[(3,4,5-trimethoxyphenyl)methyl]amine
• 别名: (1-ethylpropyl)(3,4,5-trimethoxybenzyl)amine

登记号

• CAS号: 355816-60-3
• MDL号: MFCD01469155

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32606533
• LogD (pH = 7.4): 0.56037295
• Log P: 2.8770087
• 摩尔折射率: 76.911 cm^3
• 极化性: 30.454655 Å^3
• 极化表面积: 39.72 Å^2