Trimethylbenzylaminoaethylamin | 676473-67-9

• 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: Trimethylbenzylaminoaethylamin
• 英文别名: N-(2,4,6-trimethylbenzyl)ethylenediamine；N1-(2,4,6-trimethylbenzyl)ethane-1,2-diamine；N~1~-[(2,4,6-Trimethylphenyl)methyl]ethane-1,2-diamine；N'-[(2,4,6-trimethylphenyl)methyl]ethane-1,2-diamine
• CAS: 676473-67-9
• 化学式: C₁₂H₂₀N₂
• mdl: MFCD12765587
• 分子量: 192.304
• InChiKey: VQIIZMDRJLGTLK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  38
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  Trimethylbenzylaminoaethylamin 以 二氯甲烷 为溶剂， 反应 170.0h， 生成 (S)-2-((1-(2,4,6-trimethylbenzyl)-4,5-dihydro-1H-imidazol-3-ium-3-yl)methyl)pyrrolidine-1-sulfonate
  参考文献：
  名称：

  咪唑啉磺酸盐和氨基磺酸盐两性离子作为手性溶剂，用于对映体过量计算

  摘要：

  描述了结合咪唑啉鎓和烷基磺酸盐或氨基磺酸盐基团的对映体不对称基于N-杂环的两性离子的合成。由1，3-丙磺酸内酯或环状氨基磺酸酯和咪唑啉以高收率制备所需化合物。咪唑啉鎓基两性离子被证明是通用的手性溶剂化剂，用于Mosher的酸，醇，氰醇，氨基醇，硝基醇，硫醇和羧酸，在1 H和19 F NMR中具有非常高的位移。

  DOI：

  10.1016/j.tetasy.2011.09.018
• 作为产物：
  描述：

  2-[(2,4,6-trimethylphenyl)methylideneamino]ethanamine 在 甲醇 、 sodium tetrahydroborate 作用下， 反应 24.33h， 生成 Trimethylbenzylaminoaethylamin
  参考文献：
  名称：

  咪唑啉磺酸盐和氨基磺酸盐两性离子作为手性溶剂，用于对映体过量计算

  摘要：

  描述了结合咪唑啉鎓和烷基磺酸盐或氨基磺酸盐基团的对映体不对称基于N-杂环的两性离子的合成。由1，3-丙磺酸内酯或环状氨基磺酸酯和咪唑啉以高收率制备所需化合物。咪唑啉鎓基两性离子被证明是通用的手性溶剂化剂，用于Mosher的酸，醇，氰醇，氨基醇，硝基醇，硫醇和羧酸，在1 H和19 F NMR中具有非常高的位移。

  DOI：

  10.1016/j.tetasy.2011.09.018

文献信息

• Benzylic Imidazolidinium, 3,4,5,6-Tetrahydropyrimidinium and Benzimidazolium Salts: Applications in Ruthenium-Catalyzed Allylic Substitution Reactions
  作者：Sedat Yasar、Ismail Özdemir、Bekir Cetinkaya、Jean-Luc Renaud、Christian Bruneau

  DOI：10.1002/ejoc.200800007

  日期：2008.4

  Imidazolidinium, tetrahydropyrimidinium and benzimidazolium salts were prepared. Upon reaction with tBuOK, they generate carbene ligands, which were associated in situ to [RuCp*(MeCN)3]PF6 to produce ruthenium catalysts that are active for the substitution of allylic substrates by dimethyl malonate as a carbonucleophile and phenol. The influences of the N-heterocyclic structures, as well as that of

  制备了咪唑啉鎓、四氢嘧啶鎓和苯并咪唑鎓盐。与 tBuOK 反应后，它们会生成卡宾配体，这些配体与 [RuCp*(MeCN)3]PF6 原位结合以产生钌催化剂，该催化剂对于丙二酸二甲酯作为亲碳试剂和苯酚取代烯丙基底物具有活性。研究了 N-杂环结构以及苄基 N-取代基对反应性和区域选择性的影响。 (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2008)
• First examples of carbene-catalyzed allylation of benzaldehyde with allyltrichlorosilane
  作者：Sobia Tabassum、Mazhar Amjad Gilani、Khurshid Ayub、René Wilhelm

  DOI：10.1007/s13738-014-0582-8

  日期：2015.7

  We report here first examples of carbene-catalyzed allylation of benzaldehyde. N-Heterocyclic carbenes applied here, 9a and 10a, were derived from imidazolinium zwitterions, and contained sulfonate and sulfamate substituents, respectively. Different reaction conditions such as temperature, organic solvents, additive and bases were used to optimize the reaction. Sulfonate substituted NHC 9a is found more efficient organocatalyst for the allyltion of benzaldehyde (greater than 99 % yield at lower temperature) than sulfamate-based NHC 10a (a yield of no more than 15 %). These results are justified on the basis of philicity descriptors of the NHCs and their corresponding allyldichlorosilane complexes.

  我们在此报告了卡宾催化苯甲醛烯丙基化的第一个例子。这里应用的N-杂环卡宾9a和10a衍生自咪唑啉鎓两性离子，并且分别含有磺酸根和氨基磺酸根取代基。使用不同的反应条件，如温度、有机溶剂、添加剂和碱来优化反应。发现磺酸盐取代的 NHC 9a 比基于氨基磺酸盐的 NHC 10a（产率不超过 15%）更有效地用于苯甲醛的烯丙基化（在较低温度下产率大于 99%）。这些结果是基于 NHC 及其相应的烯丙基二氯硅烷复合物的亲和性描述符来证明的。
• Salts of alkylenebisdithiocarbamic acid derivatives, processes for their preparation, fungicidal compositions containing them and methods of combating fungi
  申请人：TOKYO ORGANIC CHEMICAL INDUSTRIES, LTD.

  公开号：EP0037861A1

  公开（公告）日：1981-10-21

  Salts of alkylenebisdithiocarbamic acid derivatives, processes for their preparation, fungicidal compositions containing tham and methods of combating fungi. Novel compounds are provided which exhibit activity as fungicides. The novel compounds are salts of an al- kylenebisdithiocarbomic acid of the formula: wherein X is alkylene group having 2 to 6 carbon atoms; Y and Y', which may be the same or different each represents (1) hydrogen except that both Y and Y' cannot be hydrogen; (2) (C6-C20)alkyl: (3) a grouo of the formula in which R is hydrogen or (C1-C6)alkyl, R, is hydrogen, (C1-C18)alkyl, (C2-C8)alkenyl, (C3-C6)alkynyl, phenyl or phenyl substituted with up to three of the same or different substituents selected from (C1-C4)alkyl and halo, and m is 0, 1 or 2 ; (4) a group of the formula where R2 is hydrogen, halo or (C1-C18)alkyl, n is 1 or 2. and p is 0, 1, 2 or 3; (5) a group of the formula where R is as above defined, R3 is hydrogen, hydroxy or (C,-C6)-alkyl and R4 is (C1-C18)alkyl, (C1-C6)alkylamino(C1-C6)-alkyl, di(C1-C6)alkylamino(C1-C6)alkyl, (C2-C8)alkenyl, (C3-C6)alkynyl, hydroxy(C1-C6)alkyl or a saltforming group or atom, and g is 0 or 1; (6) a group of the formula where R, R3 and q are as above defined; (7) a group of the formula -(CHR)q-CHR3CONH2 where R, R3 and q are as above defined; (8) a salt of a thio acid group of the formula where R, R3 and m are as above defined; (9) a group of the formula-CHR-CHR2SH-, or a metal salt thereof, where R and R2 are as above defined, or a -(CH2)2-NH2 or ,-(CH2)2-NH-(CH2)2-NH2 group with the proviso that only one of Y and Y' can be such an amino group, the other being a different organic substituent; (10) a group of the formula where R, R2 and m are as above defined; or (11) a group of the formula -(CHR)m-CH(OH)CCl3 where R and m are as above defined.

  烷基双二硫代氨基甲酸衍生物的盐、其制备工艺、含有它们的杀真菌组合物以及防治真菌的方法。 本研究提供了具有杀真菌活性的新型化合物。这些新型化合物是式中烯双二硫代氨基甲酸的盐类： 式中 X 是具有 2 至 6 个碳原子的亚烷基； Y和Y'可以相同或不同，各自代表 (1) 氢，但 Y 和 Y' 不能都是氢； (2) (C6-C20)烷基： (3) 式中的基团 其中 R 是氢或(C1-C6)烷基，R, 是氢、(C1-C18)烷基、(C2-C8)烯基、(C3-C6)炔基、苯基或被至多三个选自(C1-C4)烷基和卤代的相同或不同取代基取代的苯基，且 m 是 0、1 或 2； (4) 式中的基团 其中 R2 为氢、卤代或 (C1-C18) 烷基，n 为 1 或 2，p 为 0、1、2 或 3； (5) 式中的基团 其中 R 如上定义，R3 是氢、羟基或 (C，-C6)-烷基，R4 是 (C1-C18)烷基、(C1-C6)烷基氨基(C1-C6)-烷基、二(C1-C6)烷基氨基(C1-C6)烷基、(C2-C8)烯基、(C3-C6)炔基、羟基(C1-C6)烷基或成盐基团或原子，且 g 是 0 或 1； (6) 式中的基团 其中 R、R3 和 q 如上定义； (7) 式中 R、R3 和 q 如上定义的基团-(CHR)q-CHR3CONH2； (8) 式中 R、R3 和 m 如上定义的硫代酸基团的盐 式中 R、R3 和 m 如上定义； (9) 式中 R 和 R2 如上定义的-CHR-CHR2SH-基团或其金属盐，或-(CH2)2-NH2 或 ,-( )2-NH-( )2-NH2 基团，但 Y 和 Y'中只能有一个是这样的氨基，另一个是不同的有机取代基； (10) 式中的基团 其中 R、R2 和 m 如上定义；或 (11) 式中 R 和 m 如上定义的基团-(CHR)m-CH(OH)CCl3。
• A theoretical insight for solvent effect on myoglobin assay of W(CO)4L2 type novel complexes with DFT/TDDFT
  作者：Elvan Üstün、Serpil Demir、Feyzullah Coşkun、Murat Kaloğlu、Onur Şahin、Orhan Büyükgüngör、İsmail Özdemir

  DOI：10.1016/j.molstruc.2016.07.002

  日期：2016.11

  Novel tetracarbonyl complexes of type W(CO)(4)L-2 (L: 4-chlorobenzylimidazoline; 4-methylbenzylimidazoline; 3,5-dimethylbenzylimidazoline; 2,4,6-trimethylbenzylimidazoline; 2,3,5,6-tetramethylbenzylimidazoline) were synthesized. Then newly synthesized novel compounds were characterized by IR, H-1 NMR, C-13 NMR and LC-MS. The characterizations of two of the complexes have also been confirmed with single crystal X-Ray diffraction and OFT optimization results of these complexes have been compared with single crystal results. We have investigated the solvent effect on the structure and metal-to-ligand charge transfer (MLCT) transitions with OFT/TDDFT calculations with ORCA package program with BP86 functional. (C) 2016 Elsevier B.V. All rights reserved.
• US4315846A
  申请人：——

  公开号：US4315846A

  公开（公告）日：1982-02-16