benzyl(2-{2-[2-(benzylamino)ethoxy]phenoxy}ethyl)amine

• ChemBase编号: 161149
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: c1ccc(c(c1)OCCNCc1ccccc1)OCCNCc1ccccc1
• Canonical SMILES: N(Cc1ccccc1)CCOc1ccccc1OCCNCc1ccccc1
• InChI: InChI=1S/C24H28N2O2/c1-3-9-21(10-4-1)19-25-15-17-27-23-13-7-8-14-24(23)28-18-16-26-20-22-11-5-2-6-12-22/h1-14,25-26H,15-20H2
• InChIKey: APTRCPMLVQGFQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl(2-{2-[2-(benzylamino)ethoxy]phenoxy}ethyl)amine
• IUPAC传统名: benzyl(2-{2-[2-(benzylamino)ethoxy]phenoxy}ethyl)amine
• 别名: Bis(O-ethyl(phenylmethyl)amine) Catechol Dihydrochloride; N,N'-[1,2-Phenylenebis(oxy-2,1-ethanediyl)]bis-benzenemethanamine Dihydrochloride; Bis(O-ethylbenzylamine) Catechol Dihydrochloride

登记号

• CAS号: 340963-59-9
• PubChem SID: 162255284
• PubChem CID: 10714572

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8469828
• LogD (pH = 7.4): 0.7932085
• Log P: 4.3780427
• 摩尔折射率: 113.6584 cm^3
• 极化性: 45.030098 Å^3
• 极化表面积: 42.52 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - B124670

Used in the preparation of Carvedilol (C184625) impurity.