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

• ChemBase编号: 310954
• 分子式: C15H25NO3
• 平均质量: 267.3639
• 单一同位素质量: 267.18344367
• SMILES: c1(c(c(CNC(CC)CC)ccc1OC)OC)OC
• Canonical SMILES: CCC(NCc1ccc(c(c1OC)OC)OC)CC
• InChI: InChI=1S/C15H25NO3/c1-6-12(7-2)16-10-11-8-9-13(17-3)15(19-5)14(11)18-4/h8-9,12,16H,6-7,10H2,1-5H3
• InChIKey: PNZXLXZPHYLETK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 355816-06-7
• MDL号: MFCD01469021

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2672477
• LogD (pH = 7.4): 0.9536532
• Log P: 2.8770087
• 摩尔折射率: 76.911 cm^3
• 极化性: 30.454863 Å^3
• 极化表面积: 39.72 Å^2