5,5-dimethyl 3-amino-cyclohex-2-en-1-one (AMINE DIMEDONE or 3ADCE)is one of the derivatives of 5,5-Dimethyl-1,3 cyclohexanedione (DIMEDONE) and it is one of the β-Enaminones, employed for the synthesis of nitrogen containing compounds. We have examined the titled compound with experimental spectroscopies like NMR (¹H NMR and ¹³C NMR), FT-Raman, FT-IR and UV–Visible. Theoretical study was performed by Density functional theory (DFT) with B3LYP method and 6–31+G(d,p) basis set, optimization was done with DFT and HF methods. Calculated bond lengths and angles were compared with the experimental bond lengths and Bond angle Parameters. Vibrational frequencies were calculated and simulated the infrared and Raman spectra, it was correlated with the empirical data. ¹H NMR and¹³C NMR were also calculated by optimized structure and compared with obtained experimental spectra. UV–Vis was done in gas phase along with solvents such as ethanol and DMSO by TDDFT method and PCM solvent model and compared with the experimental UV–Vis spectra. The HOMO/LUMO energy values showed that there was a satisfying interchange of charge occurs within the molecule. Natural Bond Orbital (NBO) analysis was done to study donor–acceptor interconnections. MEP surface analysis was done to demonstrate charge distribution in molecule. ELF diagram was studied to analyze the degree of relative localization of electrons. The calculation of Fukui function was done with the help of population evaluation and Molecular electrostatic potential (MEP) surface was drawn for 3-D colour representation of electrostatic potential. The compound was docked with 4 different receptors 1HT0, 1U3T, 1U3V and 3S7S to find the best ligand protein interactions. Drug likeness was also carried out with different derivatives of titled molecule.

5,5-二甲基3-氨基-环己-2-en-1-one（AMINE DIMEDONE或3ADCE）是5,5-二甲基-1,3环己二酮（DIMEDONE）的衍生物之一，是β -烯胺酮，用于合成含氮化合物。我们已经用实验光谱学检查了标题化合物，如 NMR（¹ H NMR 和¹³ C NMR）、FT-拉曼、FT-IR 和 UV-Visible。理论研究采用密度泛函理论 (DFT) 与 B3LYP 方法和 6-31+G(d,p) 基组进行，优化采用 DFT 和 HF 方法进行。计算的键长和键角与实验键长和键角参数进行比较。计算振动频率并模拟红外和拉曼光谱，将其与经验数据相关联。¹ H NMR 和¹³还通过优化结构计算了 C NMR，并与获得的实验光谱进行了比较。通过 TDDFT 方法和 PCM 溶剂模型，在气相中与乙醇和 DMSO 等溶剂一起进行 UV-Vis，并与实验 UV-Vis 光谱进行比较。HOMO/LUMO 能量值表明分子内发生了令人满意的电荷交换。进行自然键轨道 (NBO) 分析以研究供体-受体之间的相互联系。进行 MEP 表面分析以证明分子中的电荷分布。研究了极低频图来分析电子的相对定位程度。Fukui 函数的计算是在群体评估的帮助下完成的，并绘制了分子静电势 (MEP) 表面，用于静电势的 3-D 彩色表示。1HT0、1U3T、1U3V 和 3S7S寻找最佳配体蛋白相互作用。还用标题分子的不同衍生物进行了药物相似性研究。