Structural Characterization, Computational Analysis, and Anti-Breast Cancer Evaluation of N-(3-Bromopropyl)phthalimide

N-(3-Bromopropyl)phthalimide (BPP) has been investigated at the B3LYP/6-311++G(d,p) level to analyze its molecular structure and spectroscopic properties. The theoretical results were compared with experimental data obtained from X-ray diffraction, Raman, and infrared spectroscopy. SEM and EDX analyses confirmed the surface morphology, particle size, and elemental composition, verifying the absence of hazardous substances. The electronic properties were examined using TD-DFT-based UV-Vis spectral analysis in both the gas and solution (DMSO) phases. NBO analysis revealed significant hyperconjugative interactions that contribute to molecular stability, while MEP surface mapping and Mulliken population analysis highlighted the electronic distribution and potential reactive sites. Theoretical ¹H and ¹³C NMR chemical shifts were calculated using the GIAO method, demonstrating strong agreement with experimental data. Hirshfeld surface and fingerprint analyses provided insights into both intra- and intermolecular interactions. Molecular docking and pharmacokinetic evaluations confirmed the bioactive potential of BPP. In vitro screening against MCF-7 and MDA-MB-231 breast cancer cell lines revealed superior inhibitory activity against MDA-MB-231. These findings underscore BPP’s promise as a candidate for further in vivo breast cancer research.