2-ethyl-6-methyl-N-[2-(4-methylphenoxy)butyl]aniline

• ChemBase编号: 29211
• 分子式: C20H27NO
• 平均质量: 297.43448
• 单一同位素质量: 297.20926449
• SMILES: N(c1c(cccc1CC)C)CC(Oc1ccc(cc1)C)CC
• Canonical SMILES: CCC(Oc1ccc(cc1)C)CNc1c(C)cccc1CC
• InChI: InChI=1S/C20H27NO/c1-5-17-9-7-8-16(4)20(17)21-14-18(6-2)22-19-12-10-15(3)11-13-19/h7-13,18,21H,5-6,14H2,1-4H3
• InChIKey: UZHQIZJZRPBQNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-methyl-N-[2-(4-methylphenoxy)butyl]aniline
• IUPAC传统名: 2-ethyl-6-methyl-N-[2-(4-methylphenoxy)butyl]aniline
• 别名: 2-Ethyl-6-methyl-N-[2-(4-methylphenoxy)butyl]-aniline

登记号

• MDL号: MFCD10687829
• PubChem SID: 160992518
• PubChem CID: 46736244

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.0000877
• LogD (pH = 7.4): 6.013826
• Log P: 6.0140038
• 摩尔折射率: 95.4714 cm^3
• 极化性: 36.295147 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 7
• 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