4-butyl-2-methylaniline

• ChemBase编号: 85779
• 分子式: C11H17N
• 平均质量: 163.25938
• 单一同位素质量: 163.13609955
• SMILES: Nc1ccc(cc1C)CCCC
• Canonical SMILES: CCCCc1ccc(c(c1)C)N
• InChI: InChI=1S/C11H17N/c1-3-4-5-10-6-7-11(12)9(2)8-10/h6-8H,3-5,12H2,1-2H3
• InChIKey: JTXOXRXZCAMPHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-butyl-2-methylaniline
• IUPAC传统名: 4-butyl-2-methylaniline
• 别名: 4-Butyl-2-methylbenzenamine; 2-Methyl-4-butylaniline; 4-butyl-2-methylaniline

登记号

• CAS号: 72072-16-3
• MDL号: MFCD00190660
• PubChem SID: 162072895
• PubChem CID: 577772

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.436008
• LogD (pH = 7.4): 3.5039294
• Log P: 3.5048687
• 摩尔折射率: 54.6438 cm^3
• 极化性: 20.567965 Å^3
• 极化表面积: 26.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: TECH

详细说明

Toronto Research Chemicals - B693290

Intermediate used for the preparation of a number of substituted acetamides which are antagonists of MDR proteins for treatment of drug-resistant cancers.