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

• ChemBase ID: 120587
• Molecular Formular: C17H20ClN3
• Molecular Mass: 301.8138
• Monoisotopic Mass: 301.13457534
• SMILES: N1(c2ccc(N)cc2)CCN(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: Nc1ccc(cc1)N1CCN(CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C17H20ClN3/c18-17-4-2-1-3-14(17)13-20-9-11-21(12-10-20)16-7-5-15(19)6-8-16/h1-8H,9-13,19H2
• InChIKey: YMIGILDAQDURHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214940
• PubChem CID: 894618

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2552972
• LogD (pH = 7.4): 3.1584146
• Log P: 3.4280012
• Molar Refractivity: 90.6545 cm^3
• Polarizability: 34.0761 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true