1-(3-phenylphenyl)piperazine

• ChemBase ID: 74329
• Molecular Formular: C16H18N2
• Molecular Mass: 238.32752
• Monoisotopic Mass: 238.14699859
• SMILES: N1(c2cccc(c2)c2ccccc2)CCNCC1
• Canonical SMILES: N1CCN(CC1)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C16H18N2/c1-2-5-14(6-3-1)15-7-4-8-16(13-15)18-11-9-17-10-12-18/h1-8,13,17H,9-12H2
• InChIKey: MHBONQZDOYFHIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenylphenyl)piperazine
• IUPAC Traditional name: 1-(3-phenylphenyl)piperazine
• Synonyms: 1-(Biphenyl-3-yl)piperazine

Database IDs

• CAS Number: 115761-61-0
• MDL Number: MFCD06201887
• PubChem SID: 162039248
• PubChem CID: 2756712

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.18812038
• LogD (pH = 7.4): 1.7064266
• Log P: 3.1925867
• Molar Refractivity: 76.3782 cm^3
• Polarizability: 30.729977 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant