4-[(2-chlorophenyl)methyl]piperazin-1-amine

• ChemBase ID: 239787
• Molecular Formular: C11H16ClN3
• Molecular Mass: 225.71784
• Monoisotopic Mass: 225.10327521
• SMILES: N1(CCN(Cc2c(Cl)cccc2)CC1)N
• Canonical SMILES: NN1CCN(CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C11H16ClN3/c12-11-4-2-1-3-10(11)9-14-5-7-15(13)8-6-14/h1-4H,5-9,13H2
• InChIKey: AKDDNNPIDNFRAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chlorophenyl)methyl]piperazin-1-amine
• IUPAC Traditional name: 4-[(2-chlorophenyl)methyl]piperazin-1-amine
• Synonyms: 4-[(2-chlorophenyl)methyl]piperazin-1-amine

Database IDs

• MDL Number: MFCD02164749
• PubChem SID: 164295697
• PubChem CID: 16637086

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.034197573
• LogD (pH = 7.4): 1.2196516
• Log P: 1.3076172
• Molar Refractivity: 64.645 cm^3
• Polarizability: 25.047924 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.776

Product Information

• Purity: 95%