4-(2-cyclohexylethoxy)-N-{2-[4-(2-methylbutan-2-yl)phenoxy]ethyl}aniline

• ChemBase编号: 29639
• 分子式: C27H39NO2
• 平均质量: 409.60406
• 单一同位素质量: 409.29807949
• SMILES: C(c1ccc(cc1)OCCNc1ccc(cc1)OCCC1CCCCC1)(CC)(C)C
• Canonical SMILES: CCC(c1ccc(cc1)OCCNc1ccc(cc1)OCCC1CCCCC1)(C)C
• InChI: InChI=1S/C27H39NO2/c1-4-27(2,3)23-10-14-25(15-11-23)30-21-19-28-24-12-16-26(17-13-24)29-20-18-22-8-6-5-7-9-22/h10-17,22,28H,4-9,18-21H2,1-3H3
• InChIKey: HBBOLMGENLEDON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-cyclohexylethoxy)-N-{2-[4-(2-methylbutan-2-yl)phenoxy]ethyl}aniline
• IUPAC传统名: 4-(2-cyclohexylethoxy)-N-{2-[4-(2-methylbutan-2-yl)phenoxy]ethyl}aniline
• 别名: N-[4-(2-Cyclohexylethoxy)phenyl]-N-{2-[4-(tert-pentyl)phenoxy]ethyl}amine

登记号

• MDL号: MFCD10688228
• PubChem SID: 160992946
• PubChem CID: 28309025

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 7.2329545
• LogD (pH = 7.4): 7.400311
• Log P: 7.4029255
• 摩尔折射率: 126.9571 cm^3
• 极化性: 49.27533 Å^3
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 11
• 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