4-[4-(3-chlorophenyl)piperazin-1-yl]aniline

• ChemBase ID: 89500
• Molecular Formular: C16H18ClN3
• Molecular Mass: 287.78722
• Monoisotopic Mass: 287.11892527
• SMILES: N1(c2cc(ccc2)Cl)CCN(c2ccc(cc2)N)CC1
• Canonical SMILES: Nc1ccc(cc1)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C16H18ClN3/c17-13-2-1-3-16(12-13)20-10-8-19(9-11-20)15-6-4-14(18)5-7-15/h1-7,12H,8-11,18H2
• InChIKey: IBQKAPDMHHRMRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3-chlorophenyl)piperazin-1-yl]aniline
• IUPAC Traditional name: 4-[4-(3-chlorophenyl)piperazin-1-yl]aniline
• Synonyms: 1-(4-Aminophenyl)-4-(3-chlorophenyl)piperazine

Database IDs

• MDL Number: MFCD06249797
• PubChem SID: 162076380
• PubChem CID: 1820369

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0702574
• LogD (pH = 7.4): 3.5818808
• Log P: 3.5946481
• Molar Refractivity: 86.5404 cm^3
• Polarizability: 31.841465 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true