N-(2,2-diethoxyethyl)-2-methoxyaniline

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: N-(2,2-diethoxyethyl)-2-methoxyaniline
• 化学式: C₁₃H₂₁NO₃
• mdl: MFCD23518044
• 分子量: 239.315
• InChiKey: XILSCAWCXXLIAM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  17
• 可旋转键数：
  8
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.538
• 拓扑面积：
  39.7
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  N-(2,2-diethoxyethyl)-2-methoxyaniline 在 钾硼氢 作用下， 以 甲苯 为溶剂， 反应 96.0h， 生成 potassium;bis[3-(2-methoxyphenyl)-2-sulfanylideneimidazol-1-yl]-(5-methyl-3-phenylpyrazol-1-yl)boranuide
  参考文献：
  名称：

  新型双（巯基咪唑基）（吡唑基）硼酸盐配体及其锌络合物化学

  摘要：

  制备了九个具有不同 3-R-巯基咪唑基部分的双（巯基咪唑基）（吡唑基）硼酸盐类型的新三足 NS2 配体作为它们的钾盐。用锌盐处理产生复合类型 L·Zn-Cl、L·Zn-I、L·Zn-ONO2、L·Zn-OClO3 和 [L·Zn(咪唑)]ClO4。试图形成 L·Zn-OH 或阳离子 L·Zn 复合物导致歧化和 ZnL2 复合物的形成。水解破坏产生一种[OZn4(thiooimidazolate)6]复合物。[L·Zn(C2H5OH)]+ 复合物可以成功模拟醇脱氢酶的酶-底物复合物中存在的 ZnS2NO 配位。L·Zn-X配合物在2-丙醇脱氢或对硝基苯甲醛加氢中表现出非常低的催化活性。新化合物通过总共 12 次结构测定得到鉴定。

  DOI：

  10.1002/ejic.200300079
• 作为产物：
  描述：

  邻甲氧基苯胺 、 2-溴-1,1-二乙氧基乙烷 以 乙醇 为溶剂， 反应 168.0h， 生成 N-(2,2-diethoxyethyl)-2-methoxyaniline
  参考文献：
  名称：

  Orthogonal hydrogen/halogen bonding in 1-(2-methoxyphenyl)-1H-imidazole-2(3H)-thione-I2 adduct: An experimental and theoretical study

  摘要：

  The molecular complex between 1-(2-methoxyphenyl)-1H-imidazole-2(3H)-thione (Hmim(OMe)) and iodine (I-2) was investigated. Single crystal of [(Hmim(OMe))center dot I-2] adduct was grown by slow evaporation technique from chloroform at room temperature. Spectroscopic techniques such as FT-IR and Raman techniques, as well as elemental and thermal analysis were used to characterize the complex. The crystal structure shows that the formed adduct stabilized by two noncovalent interactions, namely, hydrogen bond (HB) and halogen bond (XB). Orthogonal HB/XB associated with iodine atom (I) was observed and fully characterized. The ability of iodine to behave as hydrogen bond acceptor and halogen bond donor was held responsible for the orthogonal HB/XB presence. In addition, the structure of Hmim(OMe center dot)-I-2 was investigated theoretically using MP2/aug-cc-pVDZ level of theory. Natural bond orbital analysis (NBO) was used to investigate the molecular orbitals interactions and orbitals stabilization energies. (C) 2015 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2015.02.043

文献信息

• New Bis(mercaptoimidazolyl)(pyrazolyl)borate Ligands and Their Zinc Complex Chemistry
  作者：Mouhai Shu、Rainer Walz、Biao Wu、Jan Seebacher、Heinrich Vahrenkamp

  DOI：10.1002/ejic.200300079

  日期：2003.7

  tripodal NS2 ligands of the bis(mercaptoimidazolyl)(pyrazolyl)borate type with varying 3-R-mercaptoimidazolyl moieties were prepared as their potassium salts. Treatment with zinc salts yielded the complex types L·Zn−Cl, L·Zn−I, L·Zn−ONO2, L·Zn−OClO3 and [L·Zn(imidazole)]ClO4. Attempts at the formation of L·Zn−OH or cationic L·Zn complexes resulted in dismutation and formation of ZnL2 complexes. Hydrolytic

  制备了九个具有不同 3-R-巯基咪唑基部分的双（巯基咪唑基）（吡唑基）硼酸盐类型的新三足 NS2 配体作为它们的钾盐。用锌盐处理产生复合类型 L·Zn-Cl、L·Zn-I、L·Zn-ONO2、L·Zn-OClO3 和 [L·Zn(咪唑)]ClO4。试图形成 L·Zn-OH 或阳离子 L·Zn 复合物导致歧化和 ZnL2 复合物的形成。水解破坏产生一种[OZn4(thiooimidazolate)6]复合物。[L·Zn(C2H5OH)]+ 复合物可以成功模拟醇脱氢酶的酶-底物复合物中存在的 ZnS2NO 配位。L·Zn-X配合物在2-丙醇脱氢或对硝基苯甲醛加氢中表现出非常低的催化活性。新化合物通过总共 12 次结构测定得到鉴定。
• Orthogonal hydrogen/halogen bonding in 1-(2-methoxyphenyl)-1H-imidazole-2(3H)-thione-I2 adduct: An experimental and theoretical study
  作者：Hamdy S. El-Sheshtawy、Mohamed M. Ibrahim、Ibrahim El-Mehasseb、Maged El-Kemary

  DOI：10.1016/j.saa.2015.02.043

  日期：2015.5

  The molecular complex between 1-(2-methoxyphenyl)-1H-imidazole-2(3H)-thione (Hmim(OMe)) and iodine (I-2) was investigated. Single crystal of [(Hmim(OMe))center dot I-2] adduct was grown by slow evaporation technique from chloroform at room temperature. Spectroscopic techniques such as FT-IR and Raman techniques, as well as elemental and thermal analysis were used to characterize the complex. The crystal structure shows that the formed adduct stabilized by two noncovalent interactions, namely, hydrogen bond (HB) and halogen bond (XB). Orthogonal HB/XB associated with iodine atom (I) was observed and fully characterized. The ability of iodine to behave as hydrogen bond acceptor and halogen bond donor was held responsible for the orthogonal HB/XB presence. In addition, the structure of Hmim(OMe center dot)-I-2 was investigated theoretically using MP2/aug-cc-pVDZ level of theory. Natural bond orbital analysis (NBO) was used to investigate the molecular orbitals interactions and orbitals stabilization energies. (C) 2015 Elsevier B.V. All rights reserved.