4-[4-(2,3-dichlorophenyl)piperazin-1-yl]aniline

• ChemBase ID: 89502
• Molecular Formular: C16H17Cl2N3
• Molecular Mass: 322.23228
• Monoisotopic Mass: 321.07995292
• SMILES: N1(c2c(c(ccc2)Cl)Cl)CCN(c2ccc(cc2)N)CC1
• Canonical SMILES: Nc1ccc(cc1)N1CCN(CC1)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C16H17Cl2N3/c17-14-2-1-3-15(16(14)18)21-10-8-20(9-11-21)13-6-4-12(19)5-7-13/h1-7H,8-11,19H2
• InChIKey: XVUSXWLICVIRDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2,3-dichlorophenyl)piperazin-1-yl]aniline
• IUPAC Traditional name: 4-[4-(2,3-dichlorophenyl)piperazin-1-yl]aniline
• Synonyms: 1-(4-Aminophenyl)-4-(2,3-dichlorophenyl)piperazine

Database IDs

• MDL Number: MFCD07783037
• PubChem SID: 162076382
• PubChem CID: 26966897

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.703272
• LogD (pH = 7.4): 4.187094
• Log P: 4.198693
• Molar Refractivity: 91.3452 cm^3
• Polarizability: 33.7466 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true