N-[(3,4-dimethoxyphenyl)methyl]cyclopentanamine

• ChemBase编号: 310907
• 分子式: C14H21NO2
• 平均质量: 235.32204
• 单一同位素质量: 235.15722892
• SMILES: c1(c(ccc(c1)CNC1CCCC1)OC)OC
• Canonical SMILES: COc1cc(CNC2CCCC2)ccc1OC
• InChI: InChI=1S/C14H21NO2/c1-16-13-8-7-11(9-14(13)17-2)10-15-12-5-3-4-6-12/h7-9,12,15H,3-6,10H2,1-2H3
• InChIKey: MQPREDSGRRLUDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]cyclopentanamine
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]cyclopentanamine
• 别名: N-(3,4-dimethoxybenzyl)cyclopentanamine

登记号

• CAS号: 356091-42-4
• MDL号: MFCD01468866

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6348507
• LogD (pH = 7.4): 0.22552636
• Log P: 2.570954
• 摩尔折射率: 68.6456 cm^3
• 极化性: 27.211267 Å^3
• 极化表面积: 30.49 Å^2