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(E)-N,N-dimethyl-3-phenylbut-2-en-1-amine | 82822-01-3

中文名称
——
中文别名
——
英文名称
(E)-N,N-dimethyl-3-phenylbut-2-en-1-amine
英文别名
(E)-N,N-dimethyl-3-phenyl-2-butenylamine;N,N-dimethyl-3-phenyl-2(E)-butenylamine;Dimethyl-(3-phenyl-but-2-enyl)-amine
(E)-N,N-dimethyl-3-phenylbut-2-en-1-amine化学式
CAS
82822-01-3
化学式
C12H17N
mdl
——
分子量
175.274
InChiKey
IQGMTNBLSHIYDJ-PKNBQFBNSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

物化性质

  • 沸点:
    122-125 °C(Press: 18 Torr)
  • 密度:
    0.919±0.06 g/cm3(Predicted)

计算性质

  • 辛醇/水分配系数(LogP):
    3
  • 重原子数:
    13
  • 可旋转键数:
    3
  • 环数:
    1.0
  • sp3杂化的碳原子比例:
    0.33
  • 拓扑面积:
    3.2
  • 氢给体数:
    0
  • 氢受体数:
    1

上下游信息

  • 上游原料
    中文名称 英文名称 CAS号 化学式 分子量

反应信息

  • 作为反应物:
    描述:
    (E)-N,N-dimethyl-3-phenylbut-2-en-1-amine氢气 作用下, 以 乙醇 为溶剂, 反应 30.0h, 以95%的产率得到(R/S)-N,N-dimethyl-(3-phenylbutyl)amine
    参考文献:
    名称:
    Gaining in pan-affinity towards sigma 1 and sigma 2 receptors. SAR studies on arylalkylamines
    摘要:
    Sigma Receptor (SR) modulators are involved in different signal transduction pathways, representing important pharmacological/therapeutic tools in several pathological conditions, such as neurodegenerative diseases and cancers. To this purpose, numerous compounds have been developed in order to target selectively one of the two subtypes (S1R and S2R) as chemotherapeutic agent. However, experiments have also shown that ligands which are able to bind both SR subtypes can be useful for the diagnosis and/or the treatment of cancers. Therefore, the discovery of compounds with good affinity towards both S1R and S2R ('pan-modulators') is also of great interest and still represents a challenge up to now. For this reason, we synthesized novel arylalkylamines with the aim to obtain compounds with S1R and S2R affinity in the nM range and, by modeling quantitative structure-activity relationships (QSARs), we identified the essential structural features to obtain promising pan-compounds. (C) 2016 Elsevier Ltd. All rights reserved.
    DOI:
    10.1016/j.bmc.2016.10.005
  • 作为产物:
    描述:
    反-β-甲基肉桂酸乙酯二甲胺 在 lithium aluminium tetrahydride 、 氯化亚砜 作用下, 生成 (E)-N,N-dimethyl-3-phenylbut-2-en-1-amine
    参考文献:
    名称:
    金属辅助萜类合成。7. 由手性二膦铑(I)配合物催化的前手性烯丙胺的高度对映选择性异构化。光学活性烯胺的制备
    摘要:
    [Rh(diphosphine) (diene)]ClO 4 et [Rh(diphosphine)(S) 4 ]ClO 4 (diphosphine: diphosphine tertiaire chelatant-cis; diene=cyclooctadiene ou norbornadiene; S =溶剂)。Ces 组成sont des catalyseurs actifs de la migration d'hydrogene dans les allylamines secondaires et tertiaires pour donner les (E)-enamines et 亚胺通讯员
    DOI:
    10.1021/ja00330a029
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文献信息

  • (R)-(−)-N,N-DIETHYL-(E)-CITRONELLALENAMINE AND (R)-(+)-CITRONELLAL VIA ISOMERIZATION OF N,N-DIETHYLGERANYLAMINE OR N,N-DIETHYLNERYLAMINE
    作者:Tani, Kazuhide、Yamagata, Tsuneaki、Otsuka, Sei、Kumobayashi, Hidenori、Akutagawa, Susumu
    DOI:10.15227/orgsyn.067.0033
    日期:——
  • COHEN, T.;ONOPCHENKO, A., J. ORG. CHEM., 1983, 48, N 24, 4531-4537
    作者:COHEN, T.、ONOPCHENKO, A.
    DOI:——
    日期:——
  • TANI, KAZUHIDE, PURE AND APPL. CHEM., 1985, 57, N 12, 1845-1854
    作者:TANI, KAZUHIDE
    DOI:——
    日期:——
  • Metal-assisted terpenoid synthesis. 7. Highly enantioselective isomerization of prochiral allylamines catalyzed by chiral diphosphine rhodium(I) complexes. Preparation of optically active enamines
    作者:Kazuhide Tani、Tsuneaki Yamagata、Susumu Akutagawa、Hidenori Kumobayashi、Takanao Taketomi、Hidemasa Takaya、Akira Miyashita、Ryoji Noyori、Sei Otsuka
    DOI:10.1021/ja00330a029
    日期:1984.9
    Utilisation de complexes de Rh(I) du type [Rh(diphosphine) (diene)]ClO 4 et [Rh(diphosphine)(S) 4 ]ClO 4 (diphosphine: diphosphine tertiaire chelatant-cis; diene=cyclooctadiene ou norbornadiene; S=solvant). Ces composes sont des catalyseurs actifs de la migration d'hydrogene dans les allylamines secondaires et tertiaires pour donner les (E)-enamines et imines correspondants
    [Rh(diphosphine) (diene)]ClO 4 et [Rh(diphosphine)(S) 4 ]ClO 4 (diphosphine: diphosphine tertiaire chelatant-cis; diene=cyclooctadiene ou norbornadiene; S =溶剂)。Ces 组成sont des catalyseurs actifs de la migration d'hydrogene dans les allylamines secondaires et tertiaires pour donner les (E)-enamines et 亚胺通讯员
  • Gaining in pan-affinity towards sigma 1 and sigma 2 receptors. SAR studies on arylalkylamines
    作者:Daniela Rossi、Marta Rui、Marcello Di Giacomo、Dirk Schepmann、Bernhard Wünsch、Stefania Monteleone、Klaus R. Liedl、Simona Collina
    DOI:10.1016/j.bmc.2016.10.005
    日期:2017.1
    Sigma Receptor (SR) modulators are involved in different signal transduction pathways, representing important pharmacological/therapeutic tools in several pathological conditions, such as neurodegenerative diseases and cancers. To this purpose, numerous compounds have been developed in order to target selectively one of the two subtypes (S1R and S2R) as chemotherapeutic agent. However, experiments have also shown that ligands which are able to bind both SR subtypes can be useful for the diagnosis and/or the treatment of cancers. Therefore, the discovery of compounds with good affinity towards both S1R and S2R ('pan-modulators') is also of great interest and still represents a challenge up to now. For this reason, we synthesized novel arylalkylamines with the aim to obtain compounds with S1R and S2R affinity in the nM range and, by modeling quantitative structure-activity relationships (QSARs), we identified the essential structural features to obtain promising pan-compounds. (C) 2016 Elsevier Ltd. All rights reserved.
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