dimethyl({3-[(methylamino)methyl]phenyl}methyl)amine

• ChemBase编号: 307369
• 分子式: C11H18N2
• 平均质量: 178.27402
• 单一同位素质量: 178.14699859
• SMILES: c1(CN(C)C)cc(CNC)ccc1
• Canonical SMILES: CNCc1cccc(c1)CN(C)C
• InChI: InChI=1S/C11H18N2/c1-12-8-10-5-4-6-11(7-10)9-13(2)3/h4-7,12H,8-9H2,1-3H3
• InChIKey: LKKKECARVKDIIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({3-[(methylamino)methyl]phenyl}methyl)amine
• IUPAC传统名: dimethyl({3-[(methylamino)methyl]phenyl}methyl)amine
• 别名: 1-{3-[(dimethylamino)methyl]phenyl}-N-methylmethanamine

登记号

• MDL号: MFCD08060614

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -4.8272133
• LogD (pH = 7.4): -2.1846743
• Log P: 1.4729915
• 摩尔折射率: 57.8487 cm^3
• 极化性: 22.64567 Å^3
• 极化表面积: 15.27 Å^2