2-(3,4-dimethoxyphenyl)propan-2-amine hydrochloride

• ChemBase编号: 143750
• 分子式: C11H18ClNO2
• 平均质量: 231.71912
• 单一同位素质量: 231.1026065
• SMILES: CC(C)(c1ccc(c(c1)OC)OC)N.Cl
• Canonical SMILES: COc1cc(ccc1OC)C(N)(C)C.Cl
• InChI: InChI=1S/C11H17NO2.ClH/c1-11(2,12)8-5-6-9(13-3)10(7-8)14-4;/h5-7H,12H2,1-4H3;1H
• InChIKey: GLOVSZFRXZZMDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)propan-2-amine hydrochloride
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)propan-2-amine hydrochloride
• 别名: 2-(3,4-Dimethoxyphenyl)propan-2-amine hydrochloride

登记号

• MDL号: MFCD11841276
• PubChem SID: 162237967
• PubChem CID: 3032232

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5335351
• LogD (pH = 7.4): -0.89957047
• Log P: 1.4808234
• 摩尔折射率: 56.5148 cm^3
• 极化性: 22.411549 Å^3
• 极化表面积: 44.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C11H18ClNO2

详细说明

Sigma Aldrich - CBR00818

Other Notes
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