[2-amino-1-(3-methylphenyl)ethyl]dimethylamine

• ChemBase编号: 308154
• 分子式: C11H18N2
• 平均质量: 178.27402
• 单一同位素质量: 178.14699859
• SMILES: c1(C(N(C)C)CN)cc(ccc1)C
• Canonical SMILES: NCC(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C11H18N2/c1-9-5-4-6-10(7-9)11(8-12)13(2)3/h4-7,11H,8,12H2,1-3H3
• InChIKey: WKDGNJWVKPLJCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-amino-1-(3-methylphenyl)ethyl]dimethylamine
• IUPAC传统名: [2-amino-1-(3-methylphenyl)ethyl]dimethylamine
• 别名: N~1~,N~1~-dimethyl-1-(3-methylphenyl)-1,2-ethanediamine

登记号

• CAS号: 928000-34-4
• MDL号: MFCD09259783

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.4733675
• LogD (pH = 7.4): -0.19277637
• Log P: 1.6908473
• 摩尔折射率: 57.2619 cm^3
• 极化性: 22.56839 Å^3
• 极化表面积: 29.26 Å^2