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

• ChemBase编号: 312021
• 分子式: C10H14BrNO
• 平均质量: 244.12826
• 单一同位素质量: 243.02587607
• SMILES: c1(c(ccc(c1)C)OCCNC)Br
• Canonical SMILES: CNCCOc1ccc(cc1Br)C
• InChI: InChI=1S/C10H14BrNO/c1-8-3-4-10(9(11)7-8)13-6-5-12-2/h3-4,7,12H,5-6H2,1-2H3
• InChIKey: YLZNZHJGBMZEIY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08691787

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.4375046
• LogD (pH = 7.4): 0.6683527
• Log P: 2.733345
• 摩尔折射率: 57.9096 cm^3
• 极化性: 22.56755 Å^3
• 极化表面积: 21.26 Å^2