methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amine

• ChemBase编号: 306622
• 分子式: C12H18N2
• 平均质量: 190.28472
• 单一同位素质量: 190.14699859
• SMILES: N1(Cc2c(CC1CNC)cccc2)C
• Canonical SMILES: CNCC1Cc2ccccc2CN1C
• InChI: InChI=1S/C12H18N2/c1-13-8-12-7-10-5-3-4-6-11(10)9-14(12)2/h3-6,12-13H,7-9H2,1-2H3
• InChIKey: MBGXCFYVIPXKLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amine
• IUPAC传统名: methyl[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amine
• 别名: N-methyl-1-(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methanamine

登记号

• MDL号: MFCD09864225

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.352509
• LogD (pH = 7.4): -0.73370874
• Log P: 1.6498947
• 摩尔折射率: 60.3049 cm^3
• 极化性: 23.670052 Å^3
• 极化表面积: 15.27 Å^2