2-(4-Isopropyl-3-methyl-phenoxy)-phenylamine | 1036552-97-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-(4-Isopropyl-3-methyl-phenoxy)-phenylamine
• 英文别名: 2-(3-Methyl-4-propan-2-ylphenoxy)aniline
• CAS: 1036552-97-2
• 化学式: C₁₆H₁₉NO
• 分子量: 241.333
• InChiKey: CYJOTQJTUMFVIQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  35.2
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-(4-Isopropyl-3-methyl-phenoxy)-phenylamine 在 盐酸 、 溶剂黄146 、 sodium nitrite 、 二氧化硫 、 copper dichloride 作用下， 以 苯 为溶剂， 生成 2-(4-Isopropyl-3-methyl-phenoxy)-benzenesulfonyl chloride
  参考文献：
  名称：

  Structure-based design of caspase-1 inhibitor containing a diphenyl ether sulfonamide

  摘要：

  A series of compounds was designed and prepared as inhibitors of interleukin-1 beta converting enzyme (ICE), also known as caspase-1. These inhibitors, which employ a diphenyl ether sulfonamide, were designed to improve potency by forming favorable interactions between the diphenyl ether rings and the prime side hydrophobic region. An X-ray crystal structure of a representative member of the diphenyl ether sulfonamide series bound to the active site of caspase-1 was obtained. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00573-x
• 作为产物：
  描述：

  3-甲基-4-异丙基苯酚 在 镍 potassium tert-butylate 、 氢气 作用下， 以 四氢呋喃 为溶剂， 反应 1.0h， 生成 2-(4-Isopropyl-3-methyl-phenoxy)-phenylamine
  参考文献：
  名称：

  Structure-based design of caspase-1 inhibitor containing a diphenyl ether sulfonamide

  摘要：

  A series of compounds was designed and prepared as inhibitors of interleukin-1 beta converting enzyme (ICE), also known as caspase-1. These inhibitors, which employ a diphenyl ether sulfonamide, were designed to improve potency by forming favorable interactions between the diphenyl ether rings and the prime side hydrophobic region. An X-ray crystal structure of a representative member of the diphenyl ether sulfonamide series bound to the active site of caspase-1 was obtained. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00573-x