2-amino-1-(2,5-dimethoxy-4-methylphenyl)ethan-1-ol

• ChemBase编号: 126197
• 分子式: C11H17NO3
• 平均质量: 211.25758
• 单一同位素质量: 211.12084341
• SMILES: COc1cc(C)c(cc1C(O)CN)OC
• Canonical SMILES: NCC(c1cc(OC)c(cc1OC)C)O
• InChI: InChI=1S/C11H17NO3/c1-7-4-11(15-3)8(9(13)6-12)5-10(7)14-2/h4-5,9,13H,6,12H2,1-3H3
• InChIKey: WCURBUJUIMRCCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-(2,5-dimethoxy-4-methylphenyl)ethan-1-ol
• IUPAC传统名: bohd (psychedelic)
• 别名: 4-Methyl-2,5-dimethoxy-beta-hydroxyphenethylamine; 2-(4-Methyl-2,5-dimethoxyphenyl)ethan-beta-hydroxyamine; BOHD (psychedelic)

登记号

• CAS号: 29348-16-1
• PubChem SID: 162220538
• PubChem CID: 44719489
• Chemspider ID: 21106263
• 维基百科标题: BOHD_(psychedelic)

理论计算性质

• Acid pKa: 13.861671
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.253669
• LogD (pH = 7.4): -0.9855035
• Log P: 0.6667582
• 摩尔折射率: 58.4615 cm^3
• 极化性: 22.95258 Å^3
• 极化表面积: 64.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true