({4-[(2-chlorophenyl)methoxy]-3,5-dimethylphenyl}methyl)(methyl)amine hydrochloride

• ChemBase编号: 275475
• 分子式: C17H21Cl2NO
• 平均质量: 326.26074
• 单一同位素质量: 325.10001966
• SMILES: c1(c(cc(cc1C)CNC)C)OCc1c(Cl)cccc1.Cl
• Canonical SMILES: CNCc1cc(C)c(c(c1)C)OCc1ccccc1Cl.Cl
• InChI: InChI=1S/C17H20ClNO.ClH/c1-12-8-14(10-19-3)9-13(2)17(12)20-11-15-6-4-5-7-16(15)18;/h4-9,19H,10-11H2,1-3H3;1H
• InChIKey: VZGLPMQUUFDJHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(2-chlorophenyl)methoxy]-3,5-dimethylphenyl}methyl)(methyl)amine hydrochloride
• IUPAC传统名: ({4-[(2-chlorophenyl)methoxy]-3,5-dimethylphenyl}methyl)(methyl)amine hydrochloride
• 别名: ({4-[(2-chlorophenyl)methoxy]-3,5-dimethylphenyl}methyl)(methyl)amine hydrochloride

登记号

• MDL号: MFCD18917367
• PubChem SID: 164331385
• PubChem CID: 53529328

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5354484
• LogD (pH = 7.4): 2.4989126
• Log P: 4.729284
• 摩尔折射率: 85.269 cm^3
• 极化性: 33.04801 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 169 - 171°C
• 疏水性(logP): 4.908

产品相关信息

• 纯度: 95%