2-{[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]amino}ethan-1-ol

• ChemBase编号: 128372
• 分子式: C12H17NO3
• 平均质量: 223.26828
• 单一同位素质量: 223.12084341
• SMILES: c1c2c(ccc1CC(C)NCCO)OCO2
• Canonical SMILES: OCCNC(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C12H17NO3/c1-9(13-4-5-14)6-10-2-3-11-12(7-10)16-8-15-11/h2-3,7,9,13-14H,4-6,8H2,1H3
• InChIKey: SCUUYKMQDUDNBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]amino}ethanol
• 别名: 3,4-Methylenedioxy-N-hydroxyethylamphetamine; 3,4-Methylenedioxy-1-(alpha-methylaminohydroxyethyl)ethane; MDOHET, MDHET, MDHEA; Methylenedioxyhydroxyethylamphetamine

登记号

• CAS号: 74698-43-4
• PubChem SID: 162222680
• PubChem CID: 21645837
• 维基百科标题: Methylenedioxyhydroxyethylamphetamine

理论计算性质

• Acid pKa: 15.601731
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0176952
• LogD (pH = 7.4): -1.0102589
• Log P: 1.1699623
• 摩尔折射率: 60.539 cm^3
• 极化性: 24.06982 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true