1,3,5-tris(aminomethyl)-2,4,6-trimethylbenzene trihydrochloride

• 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: 1,3,5-tris(aminomethyl)-2,4,6-trimethylbenzene trihydrochloride
• 英文别名: 2,4,6-Trimethylbenzene-1,3,5-tris(methanamine) trihydrochloride；[3,5-Bis(aminomethyl)-2,4,6-trimethylphenyl]methanamine;hydrochloride
• 化学式: C₁₂H₂₁N₃*3ClH
• 分子量: 316.702
• InChiKey: YOQCWANKVXTUGQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.41
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  78.1
• 氢给体数：
  4
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1,3,5-tris(aminomethyl)-2,4,6-trimethylbenzene trihydrochloride 、 [3,5-bis(hydroxymethoxyphosphorylmethyl)benzyl]phosphoric acid methyl ester tris(tetrabutylammonium) salt 以 氘代甲醇 为溶剂， 生成 [3,5-Bis-(hydroxy-methoxy-phosphorylmethyl)-benzyl]-phosphonic acid monomethyl ester; compound with 3,5-bis-aminomethyl-2,4,6-trimethyl-benzylamine
  参考文献：
  名称：

  Self-Organization of Spheroidal Molecular Assemblies in Polar Solvents

  摘要：

  [GRAPHICS]We report a number of 1:1 noncovalent complexes composed of a symmetrical trisphosphonate and various symmetrical trisammonium or trisamidinium compounds. The spheroidal complexes show high thermodynamic stability, with association constants K-a reaching 10(6) M-1 in methanol and in some cases even exceeding 10(3) M-1 in water. The observed K-a values correlate well with the different degree of preorganization of the complexation partners.

  DOI：

  10.1021/ol9910924
• 作为产物：
  描述：

  2,4,6-三溴甲基三甲基苯 在 盐酸 、 18-冠醚-6 、 一水合肼 作用下， 以 乙醇 、 甲苯 为溶剂， 反应 96.0h， 生成 1,3,5-tris(aminomethyl)-2,4,6-trimethylbenzene trihydrochloride
  参考文献：
  名称：

  Self-Organization of Spheroidal Molecular Assemblies in Polar Solvents

  摘要：

  [GRAPHICS]We report a number of 1:1 noncovalent complexes composed of a symmetrical trisphosphonate and various symmetrical trisammonium or trisamidinium compounds. The spheroidal complexes show high thermodynamic stability, with association constants K-a reaching 10(6) M-1 in methanol and in some cases even exceeding 10(3) M-1 in water. The observed K-a values correlate well with the different degree of preorganization of the complexation partners.

  DOI：

  10.1021/ol9910924