N-[(2,5-dimethoxyphenyl)methyl]cyclopentanamine

• ChemBase编号: 310826
• 分子式: C14H21NO2
• 平均质量: 235.32204
• 单一同位素质量: 235.15722892
• SMILES: c1(c(ccc(c1)OC)OC)CNC1CCCC1
• Canonical SMILES: COc1ccc(cc1CNC1CCCC1)OC
• InChI: InChI=1S/C14H21NO2/c1-16-13-7-8-14(17-2)11(9-13)10-15-12-5-3-4-6-12/h7-9,12,15H,3-6,10H2,1-2H3
• InChIKey: PPACRXFSJKTUSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dimethoxyphenyl)methyl]cyclopentanamine
• IUPAC传统名: N-[(2,5-dimethoxyphenyl)methyl]cyclopentanamine
• 别名: N-(2,5-dimethoxybenzyl)cyclopentanamine

登记号

• CAS号: 355814-38-9
• MDL号: MFCD00980846

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.55853045
• LogD (pH = 7.4): 0.7125272
• Log P: 2.570954
• 摩尔折射率: 68.6456 cm^3
• 极化性: 27.209017 Å^3
• 极化表面积: 30.49 Å^2