N-[2-(2,6-dimethylphenoxy)ethyl]-2,4-dimethylaniline

• ChemBase编号: 28743
• 分子式: C18H23NO
• 平均质量: 269.38132
• 单一同位素质量: 269.17796436
• SMILES: c1(c(cccc1C)C)OCCNc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)NCCOc1c(C)cccc1C
• InChI: InChI=1S/C18H23NO/c1-13-8-9-17(16(4)12-13)19-10-11-20-18-14(2)6-5-7-15(18)3/h5-9,12,19H,10-11H2,1-4H3
• InChIKey: PYYLMLMCRMSFLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,6-dimethylphenoxy)ethyl]-2,4-dimethylaniline
• IUPAC传统名: N-[2-(2,6-dimethylphenoxy)ethyl]-2,4-dimethylaniline
• 别名: N-[2-(2,6-Dimethylphenoxy)ethyl]-2,4-dimethylaniline

登记号

• MDL号: MFCD10687462
• PubChem SID: 160992050
• PubChem CID: 28307859

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.0995474
• LogD (pH = 7.4): 5.143173
• Log P: 5.1437593
• 摩尔折射率: 86.9688 cm^3
• 极化性: 32.524296 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: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false