[2-(4-bromo-2-methylphenoxy)ethyl](methyl)amine

• ChemBase编号: 312017
• 分子式: C10H14BrNO
• 平均质量: 244.12826
• 单一同位素质量: 243.02587607
• SMILES: c1(c(ccc(c1)Br)OCCNC)C
• Canonical SMILES: CNCCOc1ccc(cc1C)Br
• InChI: InChI=1S/C10H14BrNO/c1-8-7-9(11)3-4-10(8)13-6-5-12-2/h3-4,7,12H,5-6H2,1-2H3
• InChIKey: HUUMBQFGQWPTQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-bromo-2-methylphenoxy)ethyl](methyl)amine
• IUPAC传统名: [2-(4-bromo-2-methylphenoxy)ethyl](methyl)amine
• 别名: 2-(4-bromo-2-methylphenoxy)-N-methylethanamine

登记号

• CAS号: 915920-76-2
• MDL号: MFCD08691783

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.44236413
• LogD (pH = 7.4): 0.6376703
• Log P: 2.733345
• 摩尔折射率: 57.9096 cm^3
• 极化性: 22.561583 Å^3
• 极化表面积: 21.26 Å^2