[(4-methoxy-2,5-dimethylphenyl)methyl](2-phenylethyl)amine

• ChemBase编号: 310946
• 分子式: C18H23NO
• 平均质量: 269.38132
• 单一同位素质量: 269.17796436
• SMILES: c1(cc(c(cc1C)CNCCc1ccccc1)C)OC
• Canonical SMILES: COc1cc(C)c(cc1C)CNCCc1ccccc1
• InChI: InChI=1S/C18H23NO/c1-14-12-18(20-3)15(2)11-17(14)13-19-10-9-16-7-5-4-6-8-16/h4-8,11-12,19H,9-10,13H2,1-3H3
• InChIKey: JYRULRQWXNJIAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methoxy-2,5-dimethylphenyl)methyl](2-phenylethyl)amine
• IUPAC传统名: [(4-methoxy-2,5-dimethylphenyl)methyl](2-phenylethyl)amine
• 别名: (4-methoxy-2,5-dimethylbenzyl)(2-phenylethyl)amine

登记号

• CAS号: 355383-21-0
• MDL号: MFCD01135869

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2023733
• LogD (pH = 7.4): 2.001767
• Log P: 4.4139004
• 摩尔折射率: 85.2192 cm^3
• 极化性: 33.001812 Å^3
• 极化表面积: 21.26 Å^2