[1-(2,5-dimethoxy-4-methylphenyl)propan-2-yl](methyl)amine

• ChemBase编号: 126051
• 分子式: C13H21NO2
• 平均质量: 223.31134
• 单一同位素质量: 223.15722892
• SMILES: O(c1cc(c(OC)cc1CC(NC)C)C)C
• Canonical SMILES: CNC(Cc1cc(OC)c(cc1OC)C)C
• InChI: InChI=1S/C13H21NO2/c1-9-6-13(16-5)11(7-10(2)14-3)8-12(9)15-4/h6,8,10,14H,7H2,1-5H3
• InChIKey: IWYGVDBZCSCJGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,5-dimethoxy-4-methylphenyl)propan-2-yl](methyl)amine
• IUPAC传统名: beatrice (psychedelic)
• 别名: 4-Methyl-2,5-dimethoxy-methamphetamine; 2-(4-Methyl-2,5-dimethoxyphenyl)ethan-alpha,N-methylamine; Beatrice (psychedelic)

登记号

• CAS号: 92206-37-6
• PubChem SID: 162220392
• PubChem CID: 212480
• CHEMBL: 19044
• Chemspider ID: 184247
• 维基百科标题: Beatrice_(psychedelic)

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.78484064
• LogD (pH = 7.4): -0.0936384
• Log P: 2.4349098
• 摩尔折射率: 66.4474 cm^3
• 极化性: 25.946026 Å^3
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true