N1-(2-nitrobenzyl)-N1-(2-aminoethyl)propane-1,3-diamine | 1017320-33-0

• 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: N1-(2-nitrobenzyl)-N1-(2-aminoethyl)propane-1,3-diamine
• 英文别名: N'-(2-aminoethyl)-N'-[(2-nitrophenyl)methyl]propane-1,3-diamine
• CAS: 1017320-33-0
• 化学式: C₁₂H₂₀N₄O₂
• 分子量: 252.316
• InChiKey: JNXRJHDBCVMELS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  18
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  101
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  N1-(2-nitrobenzyl)-N1-(2-aminoethyl)propane-1,3-diamine 、 cadmium(II) nitrate 以 not given 为溶剂， 以80%的产率得到[Cd(N1-(2-nitrobenzyl)-N1-(2-aminoethyl)propane-1,3-diamine)(NO3)2]
  参考文献：
  名称：

  Synthesis, crystal structure and spectroscopic properties of some cadmium(II) complexes with three polyamine and corresponding macroacyclic Schiff base ligands

  摘要：

  Three Cd( II) macroacyclic Schiff base complexes [CdL4(NO3)(2)] (4), [CdL5( NO3)(2)] (5), [CdL6( NO3)(2)] ( 6) were prepared by template condensation of 2-pyridinecarboxaldehyde with N1-( 2-nitrobenzyl)-N1-( 2-aminoethyl) ethane-1,2-diamine ( L-1), N1-( 2-nitrobenzyl)-N1-( 2-aminoethyl) propane-1,3-diamine ( L-2) or N1-( 2-nitrobenzyl)-N1-( 3-aminopropyl) propane-1,3-diamine ( L-3), in the presence of cadmium metal ion, respectively. Three Cd( II) complexes with L1, L2 and L3 were also synthesized. All complexes have been studied with IR, H-1 NMR, C-13 NMR, DEPT, COSY, HMQC and microanalysis. Two of these complexes, [CdL4( NO3)(2)] ( 4) and [CdL1(NO3)(2)] ( 1) have been characterized through X-ray crystallography. In complex 4, the Cd is in a six-coordinate environment comprised of the ligand N-4-donor set and two oxygen atoms of two nitrate groups. In the polyamine complexes ( 1, 2 and 3) Cd and ligand are in a ratio of 1:1. Supporting ab initio HF-MO calculations have been undertaken using the standard 3-21G* and 6-31G* basis sets. (C) 2008 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2008.03.025