3-chloro-4-{4-[(2-chlorophenyl)methyl]piperazin-1-yl}aniline

• ChemBase ID: 120586
• Molecular Formular: C17H19Cl2N3
• Molecular Mass: 336.25886
• Monoisotopic Mass: 335.09560298
• SMILES: N1(c2c(cc(cc2)N)Cl)CCN(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: Nc1ccc(c(c1)Cl)N1CCN(CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C17H19Cl2N3/c18-15-4-2-1-3-13(15)12-21-7-9-22(10-8-21)17-6-5-14(20)11-16(17)19/h1-6,11H,7-10,12,20H2
• InChIKey: GMLVXCKBVXZNQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-{4-[(2-chlorophenyl)methyl]piperazin-1-yl}aniline
• IUPAC Traditional name: 3-chloro-4-{4-[(2-chlorophenyl)methyl]piperazin-1-yl}aniline
• Synonyms: 3-chloro-4-(4-(2-chlorobenzyl)piperazin-1-yl)aniline

Database IDs

• PubChem SID: 162214939
• PubChem CID: 931715

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8161306
• LogD (pH = 7.4): 3.9676018
• Log P: 4.032046
• Molar Refractivity: 95.4593 cm^3
• Polarizability: 35.936996 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true