4-(butan-2-yloxy)-N-{2-[5-methyl-2-(propan-2-yl)phenoxy]ethyl}aniline

• ChemBase编号: 28728
• 分子式: C22H31NO2
• 平均质量: 341.48704
• 单一同位素质量: 341.23547924
• SMILES: c1(c(ccc(c1)C)C(C)C)OCCNc1ccc(OC(CC)C)cc1
• Canonical SMILES: CCC(Oc1ccc(cc1)NCCOc1cc(C)ccc1C(C)C)C
• InChI: InChI=1S/C22H31NO2/c1-6-18(5)25-20-10-8-19(9-11-20)23-13-14-24-22-15-17(4)7-12-21(22)16(2)3/h7-12,15-16,18,23H,6,13-14H2,1-5H3
• InChIKey: ASCXJRUFSGECED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(butan-2-yloxy)-N-{2-[5-methyl-2-(propan-2-yl)phenoxy]ethyl}aniline
• IUPAC传统名: N-[2-(2-isopropyl-5-methylphenoxy)ethyl]-4-(sec-butoxy)aniline
• 别名: N-[4-(sec-Butoxy)phenyl]-N-[2-(2-isopropyl-5-methylphenoxy)ethyl]amine

登记号

• MDL号: MFCD10687447
• PubChem SID: 160992035
• PubChem CID: 46736106

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.8206596
• LogD (pH = 7.4): 5.9841957
• Log P: 5.986738
• 摩尔折射率: 106.1906 cm^3
• 极化性: 40.706314 Å^3
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 9
• 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