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

• ChemBase ID: 89501
• Molecular Formular: C16H18ClN3
• Molecular Mass: 287.78722
• Monoisotopic Mass: 287.11892527
• SMILES: N1(c2ccc(cc2)Cl)CCN(c2ccc(cc2)N)CC1
• Canonical SMILES: Nc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H18ClN3/c17-13-1-5-15(6-2-13)19-9-11-20(12-10-19)16-7-3-14(18)4-8-16/h1-8H,9-12,18H2
• InChIKey: KXJANWFZMHPBCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07783036
• PubChem SID: 162076381
• PubChem CID: 9161530

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0637107
• LogD (pH = 7.4): 3.581615
• Log P: 3.5946481
• Molar Refractivity: 86.5404 cm^3
• Polarizability: 31.829178 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true