benzyl[2-(2-methoxyphenoxy)ethyl]amine

• ChemBase编号: 173104
• 分子式: C16H19NO2
• 平均质量: 257.32756
• 单一同位素质量: 257.14157885
• SMILES: c1cccc(c1OC)OCCNCc1ccccc1
• Canonical SMILES: COc1ccccc1OCCNCc1ccccc1
• InChI: InChI=1S/C16H19NO2/c1-18-15-9-5-6-10-16(15)19-12-11-17-13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3
• InChIKey: SZDYRZVWNVIYGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl[2-(2-methoxyphenoxy)ethyl]amine
• IUPAC传统名: benzyl[2-(2-methoxyphenoxy)ethyl]amine
• 别名: N-Benzyl-2-(2-methoxyphenoxy)ethylamine; N-[2-(o-Methoxyphenoxy)ethyl]benzylamine; N-[2-(2-Methoxyphenoxy)ethyl]benzenemethanamine; N-[2-(2-Methoxyphenoxy)ethyl]benzylamine

登记号

• CAS号: 3246-03-5
• PubChem SID: 164229014
• PubChem CID: 11821241

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.09486163
• LogD (pH = 7.4): 1.2246071
• Log P: 3.017973
• 摩尔折射率: 76.3214 cm^3
• 极化性: 30.188824 Å^3
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: Yellow Syrup

详细说明

Toronto Research Chemicals - M265670

Intermediate in the preparation of Carvedilol derivatives.

参考文献

• Mewshaw, R., et al.: J. Med. Chem., 47, 3823 (2004)