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

• ChemBase ID: 89509
• Molecular Formular: C16H17Cl2N3
• Molecular Mass: 322.23228
• Monoisotopic Mass: 321.07995292
• SMILES: N1(c2cc(c(cc2)Cl)Cl)CCN(c2ccc(cc2)N)CC1
• Canonical SMILES: Nc1ccc(cc1)N1CCN(CC1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H17Cl2N3/c17-15-6-5-14(11-16(15)18)21-9-7-20(8-10-21)13-3-1-12(19)2-4-13/h1-6,11H,7-10,19H2
• InChIKey: ZRFVBXYRDIUDPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06249798
• PubChem SID: 162076389
• PubChem CID: 1820371

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6816235
• LogD (pH = 7.4): 4.1862283
• Log P: 4.198693
• Molar Refractivity: 91.3452 cm^3
• Polarizability: 33.731472 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true