2-[4-(2-chlorophenyl)piperazin-1-yl]ethan-1-amine

• ChemBase ID: 117272
• Molecular Formular: C12H18ClN3
• Molecular Mass: 239.74442
• Monoisotopic Mass: 239.11892527
• SMILES: N1(c2c(Cl)cccc2)CCN(CC1)CCN
• Canonical SMILES: NCCN1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C12H18ClN3/c13-11-3-1-2-4-12(11)16-9-7-15(6-5-14)8-10-16/h1-4H,5-10,14H2
• InChIKey: BHSUUUBLBZJLAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-chlorophenyl)piperazin-1-yl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(2-chlorophenyl)piperazin-1-yl]ethanamine
• Synonyms: 2-[4-(2-Chloro-phenyl)-piperazin-1-yl]-ethylamine

Database IDs

• MDL Number: MFCD09864150
• PubChem SID: 162102748
• PubChem CID: 10955660

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3205878
• LogD (pH = 7.4): -0.20601188
• Log P: 1.7354702
• Molar Refractivity: 69.2913 cm^3
• Polarizability: 26.706322 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.02

Product Information

• Purity: 95+%