({3,5-dimethyl-4-[(2-methylphenyl)methoxy]phenyl}methyl)(ethyl)amine hydrochloride

• ChemBase编号: 275456
• 分子式: C19H26ClNO
• 平均质量: 319.86884
• 单一同位素质量: 319.17029214
• SMILES: c1(c(cc(cc1C)CNCC)C)OCc1c(C)cccc1.Cl
• Canonical SMILES: CCNCc1cc(C)c(c(c1)C)OCc1ccccc1C.Cl
• InChI: InChI=1S/C19H25NO.ClH/c1-5-20-12-17-10-15(3)19(16(4)11-17)21-13-18-9-7-6-8-14(18)2;/h6-11,20H,5,12-13H2,1-4H3;1H
• InChIKey: YHJDOQGJTJZNKX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18917361
• PubChem SID: 164331366
• PubChem CID: 53529192

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7936883
• LogD (pH = 7.4): 2.6918874
• Log P: 4.9954686
• 摩尔折射率: 90.254 cm^3
• 极化性: 34.844486 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

分子性质

理化性质

• 熔点: 196 - 198°C
• 疏水性(logP): 5.173

产品相关信息

• 纯度: 95%