[2-methoxy-1-(pyridin-2-yl)ethyl](methyl)amine

• ChemBase编号: 307929
• 分子式: C9H14N2O
• 平均质量: 166.22026
• 单一同位素质量: 166.11061308
• SMILES: n1c(C(NC)COC)cccc1
• Canonical SMILES: COCC(c1ccccn1)NC
• InChI: InChI=1S/C9H14N2O/c1-10-9(7-12-2)8-5-3-4-6-11-8/h3-6,9-10H,7H2,1-2H3
• InChIKey: CIVVDUQQGKBETN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-methoxy-1-(pyridin-2-yl)ethyl](methyl)amine
• IUPAC传统名: [2-methoxy-1-(pyridin-2-yl)ethyl](methyl)amine
• 别名: (2-methoxy-1-pyridin-2-ylethyl)methylamine

登记号

• CAS号: 959238-90-5
• MDL号: MFCD09864439

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7779799
• LogD (pH = 7.4): -0.05404383
• Log P: 0.5603749
• 摩尔折射率: 47.4157 cm^3
• 极化性: 19.010479 Å^3
• 极化表面积: 34.15 Å^2