[(4-methoxy-2,5-dimethylphenyl)methyl](pyridin-3-ylmethyl)amine dihydrochloride

• ChemBase编号: 15665
• 分子式: C16H22Cl2N2O
• 平均质量: 329.26468
• 单一同位素质量: 328.11091869
• SMILES: c1(CNCc2cccnc2)cc(c(cc1C)OC)C.Cl.Cl
• Canonical SMILES: COc1cc(C)c(cc1C)CNCc1cccnc1.Cl.Cl
• InChI: InChI=1S/C16H20N2O.2ClH/c1-12-8-16(19-3)13(2)7-15(12)11-18-10-14-5-4-6-17-9-14;;/h4-9,18H,10-11H2,1-3H3;2*1H
• InChIKey: QLBXAEOYUPXMLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methoxy-2,5-dimethylphenyl)methyl](pyridin-3-ylmethyl)amine dihydrochloride
• IUPAC传统名: [(4-methoxy-2,5-dimethylphenyl)methyl](pyridin-3-ylmethyl)amine dihydrochloride
• 别名: (4-Methoxy-2,5-dimethylbenzyl)-(pyridin-3-ylmethyl)amine dihydrochloride

登记号

• MDL号: MFCD06800917
• PubChem SID: 160978972
• PubChem CID: 45074989

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.013901101
• LogD (pH = 7.4): 1.5909364
• Log P: 2.9075668
• 摩尔折射率: 78.3073 cm^3
• 极化性: 30.298573 Å^3
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false