[2-(diphenylmethoxy)ethyl](2H3)methylamine hydrochloride

• ChemBase编号: 166446
• 分子式: C16H20ClNO
• 平均质量: 277.7891
• 单一同位素质量: 277.12334195
• SMILES: c1cccc(c1)C(c1ccccc1)OCCNC.Cl
• Canonical SMILES: CNCCOC(c1ccccc1)c1ccccc1.Cl
• InChI: InChI=1S/C16H19NO.ClH/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15;/h2-11,16-17H,12-13H2,1H3;1H
• InChIKey: OARUOQLHKTZEIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(diphenylmethoxy)ethyl](^2H₃)methylamine hydrochloride
• IUPAC传统名: [2-(diphenylmethoxy)ethyl](^2H₃)methylamine hydrochloride
• 别名: 2-(Diphenylmethoxy)-N-(methyl-d3)ethanamine Hydrochloride; 2-(Diphenylmethoxy)-N-(methyl-d3)ethylamine Hydrochloride; N-Desmethyl Diphenhydramine-d3 Hydrochloride

登记号

• PubChem SID: 162260579
• PubChem CID: 71315741

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.07391984
• LogD (pH = 7.4): 1.0289556
• Log P: 3.2688594
• 摩尔折射率: 74.6323 cm^3
• 极化性: 29.558489 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D291782

Labelled N-Desmethyl Diphenhydramine (D291780). N-Desmethyl Diphenhydramine is an impurity of Diphenhydramine (D486900) with antihistaminic activity.

参考文献

• Nauta, W. T. et al.: Med. Chem., Spec. Contrib. Int. Symp., 3rd, 125 (1973)