1-[1-(4-bromophenyl)propyl]piperazine

• ChemBase ID: 270406
• Molecular Formular: C13H19BrN2
• Molecular Mass: 283.20736
• Monoisotopic Mass: 282.07316062
• SMILES: N1(C(c2ccc(cc2)Br)CC)CCNCC1
• Canonical SMILES: CCC(c1ccc(cc1)Br)N1CCNCC1
• InChI: InChI=1S/C13H19BrN2/c1-2-13(16-9-7-15-8-10-16)11-3-5-12(14)6-4-11/h3-6,13,15H,2,7-10H2,1H3
• InChIKey: YSGSLACFKQEPAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-bromophenyl)propyl]piperazine
• IUPAC Traditional name: 1-[1-(4-bromophenyl)propyl]piperazine
• Synonyms: 1-[1-(4-bromophenyl)propyl]piperazine

Database IDs

• MDL Number: MFCD05185918
• PubChem SID: 164326316
• PubChem CID: 4264091

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.03953702
• LogD (pH = 7.4): 1.2771517
• Log P: 3.0865643
• Molar Refractivity: 71.9217 cm^3
• Polarizability: 28.215885 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 3.576

Product Information

• Purity: 95%