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

• ChemBase编号: 275460
• 分子式: C18H24ClNO
• 平均质量: 305.84226
• 单一同位素质量: 305.15464207
• SMILES: c1(c(cc(cc1C)CNC)C)OCc1c(C)cccc1.Cl
• Canonical SMILES: CNCc1cc(C)c(c(c1)C)OCc1ccccc1C.Cl
• InChI: InChI=1S/C18H23NO.ClH/c1-13-7-5-6-8-17(13)12-20-18-14(2)9-16(11-19-4)10-15(18)3;/h5-10,19H,11-12H2,1-4H3;1H
• InChIKey: YOBLJIALZLAJLB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18917363
• PubChem SID: 164331370
• PubChem CID: 53529193

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4448228
• LogD (pH = 7.4): 2.4082685
• Log P: 4.6386604
• 摩尔折射率: 85.5054 cm^3
• 极化性: 32.997643 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): 4.644

产品相关信息

• 纯度: 95%