bis-1,3-(aminomethyl)-4,6-diisopropylbenzene | 146651-66-3

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: bis-1,3-(aminomethyl)-4,6-diisopropylbenzene
• 英文别名: 1,3-bis(aminomethyl)-4,6-diisopropylbenzene；4,6-bisisopropyl-m-xylylenediamine；[5-(Aminomethyl)-2,4-di(propan-2-yl)phenyl]methanamine
• CAS: 146651-66-3
• 化学式: C₁₄H₂₄N₂
• 分子量: 220.358
• InChiKey: TXDDGKOFUGSHES-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  52
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  bis-1,3-(aminomethyl)-4,6-diisopropylbenzene 在 ammonium hydroxide 、 N,N-二异丙基乙胺 作用下， 以 1,4-二氧六环 为溶剂， 反应 34.75h， 生成 N,N'''-<<4,6-bis(1-methylethyl)-1,3-phenylene>bis(methylene)>bis-1,3,5-triazine-2,4,6-triamine
  参考文献：
  名称：

  Mathias, John P.; Simanek, Eric E.; Whitesides, George M., Journal of the American Chemical Society, 1994, vol. 116, # 10, p. 4326 - 4340

  摘要：

  DOI：
• 作为产物：
  描述：

  N,N'-diacetyl-1,3-bis(aminomethyl)-4,6-diisopropylbenzene 在 盐酸 作用下， 反应 16.0h， 以94%的产率得到bis-1,3-(aminomethyl)-4,6-diisopropylbenzene
  参考文献：
  名称：

  Molecular self-assembly through hydrogen bonding: aggregation of five molecules to form a discrete supramolecular structure

  摘要：

  This article describes reactions of the trivalent melamine derivatives C6H3-1,3,5-[CONHC6H4-3-N(CH2C6H4-4-C(CH3)3) COC6H3-2-(NHC3N3(NH2)(NHCH2CH2C(CH3)3))-5-Br]3 (hubM3) and (CH3)3COC(O)NHC[CH2O(CH2) 3-SCH2C(O)NHC6H4-2-NHC3N3(NH2)(NH(CH2)2C(CH3)3)]3 (trisM3) with the bivalent isocyanurate derivatives C6H2-1,5-[CH(CH3)2]2-2,4-[CH2NC(O)NHC(O)NHC(O)]2 (benzCA2) and C4O-2,5-[CH(CH3)2]2-3,4-[CH2NC(O)NHC(O)-NHC(O)]2 (furanCA2) in CHCl3 to afford a series of supramolecular aggregates containing 2 equiv of the tris melamine and 3 equiv of the bis cyanurate (2 + 3 complexes). These complexes consist of two parallel hydrogen-bonded lattices that incorporate 36 hydrogen bonds. The structures have been characterized by H-1 NMR, C-13 NMR, and UV spectroscopies, gel permeation chromatography, and vapor pressure osmometry. These techniques demonstrate that the 2 + 3 aggregates in CHCl3 solution are stable and structurally well-defined. hubM3 is more rigid than trisM3. This difference in rigidity is used to probe the relationship between the molecular structure of the trivalent melamine derivative and the geometry and stability of the resulting aggregate. (hubM3)2(benzCA2)3 and (hubM3)2(furanCA2)3 each seem to exist in one isomeric form; (trisM3)2(benzCA2)3 and (trisM3)2(furanCA2)3 are both mixtures of isomers (due, probably, to the relative flexibility of the arms of trisM3).

  DOI：

  10.1021/ja00057a015

文献信息

• Mononuclear Ferrocenophane Structural Motifs with Two Thiourea Arms Acting as a Dual Binding Site for Anions and Cations
  作者：Francisco Otón、Arturo Espinosa、Alberto Tárraga、Imma Ratera、Klaus Wurst、Jaime Veciana、Pedro Molina

  DOI：10.1021/ic801879x

  日期：2009.2.16

  act as a dual binding site for anions and metal ions. They display a selective downfield shift of the thiourea protons and a remarkable cathodic shift of the ferrocene/ferrocenium redox couple with F−, AcO−, H2PO4−, and HP2O73− anions, whereas the selective recognition of Hg2+ metal cations is achieved either by electrochemical or by spectral measurements. The preferred binding modes are proposed for

  报道了一种新型的单核二茂铁基的硫脲的合成方法，其中二茂铁部分同时直接与来自1，1'-双（异硫氰酸根）二茂铁的两个硫脲基团连接。由于存在氧化还原活性二茂铁单元和硫脲桥，这些富含氮的结构基序显示出显着的离子感测特性，而硫脲桥则意外地充当了阴离子和金属离子的双重结合位点。它们显示了硫脲质子的选择性低磁场位移和二茂铁/二茂铁鎓氧化还原对以F的一个显着的阴极移-，ACO -，H 2 PO 4 - ，和HP 2 ö 7 3-阴离子，而Hg 2+金属阳离子的选择性识别可通过电化学或光谱测量来实现。通过基于密度泛函理论的理论计算，提出了最有代表性的复合物的优选结合模式，该理论计算显示了受体的Janus样面。
• Preparation of macrocyclic and ‘C-clamp’ dicarboxylate compounds
  作者：Joshua R Farrell、Dylan Stiles、Weiming Bu、Stephen J Lippard

  DOI：10.1016/s0040-4020(03)00256-4

  日期：2003.3

  salt, afforded a novel macrocyclic dicarboxylate compound in 71% isolated yield. Purification was effected by filtration in a single step. The synthesis and characterization of two new ‘C-clamp’ compounds, which also contain two m-terphenyl carboxylates but exhibit much greater degree of flexibility, are also described. These compounds are of interest as potential ligands or for host–guest chemistry

  将双-1,3-（氨基甲基）-4,6-二异丙基苯与1,1'：3'，1''-三联苯-2'-羧酸的4,4''-二甲醛进行还原胺化，得到钠盐一种新型的大环二羧酸盐化合物，分离产率为71％。通过一步过滤进行纯化。合成和两个新的“C形夹”的化合物，其还包含两个表征米三联苯羧酸盐但表现出的柔韧性更大的程度，也有所说明。这些化合物作为潜在的配体或用于客体-客体化学是令人感兴趣的。
• Neutral Anion Receptors with Multiple Urea‐Binding Sites
  作者：Bianca H. M. Snellink‐Ruël、Martijn M. G. Antonisse、Johan F. J. Engbersen、Peter Timmerman、David N. Reinhoudt

  DOI：10.1002/(sici)1099-0690(200001)2000:1<165::aid-ejoc165>3.0.co;2-#

  日期：2000.1
• High Yield Synthesis, Separation and Structural Characterization of New [n+n]-Polyazamacrocycles
  作者：Bernhard Rieger、Markus Allmendinger、Philipp Zell、Amal Amin、Ulf Thewalt、Martti Klinga

  DOI：10.3987/com-02-9693

  日期：——
• ANION-COMPLEXING COMPOUND, METHOD OF PREPARING THE SAME, AN ION-SELECTIVE MEMBRANE AND A SENSOR PROVIDED WITH SUCH A COMPOUND OR MEMBRANE
  申请人：PRIVA Holding B.V.

  公开号：EP1073629B1

  公开（公告）日：2004-02-25