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

• ChemBase编号: 311320
• 分子式: C15H25NO2
• 平均质量: 251.3645
• 单一同位素质量: 251.18852905
• SMILES: c1(c(ccc(c1)CCNC(CC)CC)OC)OC
• Canonical SMILES: CCC(NCCc1ccc(c(c1)OC)OC)CC
• InChI: InChI=1S/C15H25NO2/c1-5-13(6-2)16-10-9-12-7-8-14(17-3)15(11-12)18-4/h7-8,11,13,16H,5-6,9-10H2,1-4H3
• InChIKey: KYDSRFWXCVWCBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,4-dimethoxyphenyl)ethyl](pentan-3-yl)amine
• IUPAC传统名: [2-(3,4-dimethoxyphenyl)ethyl](pentan-3-yl)amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]pentan-3-amine

登记号

• CAS号: 461408-09-3
• MDL号: MFCD02052606

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.08850366
• LogD (pH = 7.4): 0.44753867
• Log P: 3.3233411
• 摩尔折射率: 75.2028 cm^3
• 极化性: 29.71389 Å^3
• 极化表面积: 30.49 Å^2