2-(4-benzylpiperazin-1-yl)-3-chloroaniline

• ChemBase ID: 47614
• Molecular Formular: C17H20ClN3
• Molecular Mass: 301.8138
• Monoisotopic Mass: 301.13457534
• SMILES: N1(c2c(N)cccc2Cl)CCN(Cc2ccccc2)CC1
• Canonical SMILES: Nc1cccc(c1N1CCN(CC1)Cc1ccccc1)Cl
• InChI: InChI=1S/C17H20ClN3/c18-15-7-4-8-16(19)17(15)21-11-9-20(10-12-21)13-14-5-2-1-3-6-14/h1-8H,9-13,19H2
• InChIKey: GRLQOSNKGVWZQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylpiperazin-1-yl)-3-chloroaniline
• IUPAC Traditional name: 2-(4-benzylpiperazin-1-yl)-3-chloroaniline
• Synonyms: 2-(4-Benzyl-1-piperazinyl)-3-chlorophenylamine

Database IDs

• MDL Number: MFCD08700255
• PubChem SID: 162052377
• PubChem CID: 17605500

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6626678
• LogD (pH = 7.4): 3.1893775
• Log P: 3.4280012
• Molar Refractivity: 90.6545 cm^3
• Polarizability: 34.07945 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false