1-(4-phenylbutyl)piperazine

• ChemBase ID: 88695
• Molecular Formular: C14H22N2
• Molecular Mass: 218.33788
• Monoisotopic Mass: 218.17829871
• SMILES: N1(CCCCc2ccccc2)CCNCC1
• Canonical SMILES: N1CCN(CC1)CCCCc1ccccc1
• InChI: InChI=1S/C14H22N2/c1-2-6-14(7-3-1)8-4-5-11-16-12-9-15-10-13-16/h1-3,6-7,15H,4-5,8-13H2
• InChIKey: OHFQSNUBVNIZRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-phenylbutyl)piperazine
• IUPAC Traditional name: 1-(4-phenylbutyl)piperazine
• Synonyms: 1-Phenyl-4-(piperazin-1-yl)butane; 1-(4-Phenylbut-1-yl)piperazine 99%

Database IDs

• CAS Number: 97480-93-8
• MDL Number: MFCD02093540
• PubChem SID: 162075616
• PubChem CID: 2737126

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8999918
• LogD (pH = 7.4): 0.43727195
• Log P: 2.5565128
• Molar Refractivity: 69.3131 cm^3
• Polarizability: 27.370024 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant