[(4-methoxypyridin-2-yl)methyl](methyl)amine dihydrochloride

• ChemBase编号: 310337
• 分子式: C8H14Cl2N2O
• 平均质量: 225.11556
• 单一同位素质量: 224.04831844
• SMILES: n1c(cc(cc1)OC)CNC.Cl.Cl
• Canonical SMILES: CNCc1nccc(c1)OC.Cl.Cl
• InChI: InChI=1S/C8H12N2O.2ClH/c1-9-6-7-5-8(11-2)3-4-10-7;;/h3-5,9H,6H2,1-2H3;2*1H
• InChIKey: RMGBCDIRVBBQJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methoxypyridin-2-yl)methyl](methyl)amine dihydrochloride
• IUPAC传统名: [(4-methoxypyridin-2-yl)methyl](methyl)amine dihydrochloride
• 别名: [(4-methoxy-2-pyridinyl)methyl]methylamine dihydrochloride

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3960707
• LogD (pH = 7.4): -0.68128335
• Log P: 0.23772284
• 摩尔折射率: 43.0901 cm^3
• 极化性: 17.149393 Å^3
• 极化表面积: 34.15 Å^2