4-(4-phenylpiperazin-1-yl)aniline

• ChemBase ID: 89494
• Molecular Formular: C16H19N3
• Molecular Mass: 253.34216
• Monoisotopic Mass: 253.15789762
• SMILES: N1(c2ccccc2)CCN(c2ccc(cc2)N)CC1
• Canonical SMILES: Nc1ccc(cc1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C16H19N3/c17-14-6-8-16(9-7-14)19-12-10-18(11-13-19)15-4-2-1-3-5-15/h1-9H,10-13,17H2
• InChIKey: TVBJVJRUQPPRJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-phenylpiperazin-1-yl)aniline
• IUPAC Traditional name: 4-(4-phenylpiperazin-1-yl)aniline
• Synonyms: 1-(4-Aminophenyl)-4-phenylpiperazine

Database IDs

• MDL Number: MFCD07365105
• PubChem SID: 162076374
• PubChem CID: 9161520

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4469695
• LogD (pH = 7.4): 2.9770722
• Log P: 2.9906034
• Molar Refractivity: 81.7356 cm^3
• Polarizability: 30.009388 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true