3-(3-chlorophenyl)-1-ethylpiperazine

• ChemBase ID: 116917
• Molecular Formular: C12H17ClN2
• Molecular Mass: 224.72978
• Monoisotopic Mass: 224.10802623
• SMILES: C1(NCCN(C1)CC)c1cc(Cl)ccc1
• Canonical SMILES: CCN1CCNC(C1)c1cccc(c1)Cl
• InChI: InChI=1S/C12H17ClN2/c1-2-15-7-6-14-12(9-15)10-4-3-5-11(13)8-10/h3-5,8,12,14H,2,6-7,9H2,1H3
• InChIKey: ULOKDMONFNPDPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)-1-ethylpiperazine
• IUPAC Traditional name: 3-(3-chlorophenyl)-1-ethylpiperazine
• Synonyms: 3-(3-chlorophenyl)-1-ethylpiperazine

Database IDs

• MDL Number: MFCD21091917
• PubChem SID: 162101752
• PubChem CID: 13787449

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4355524
• LogD (pH = 7.4): 1.2612753
• Log P: 2.399334
• Molar Refractivity: 64.5797 cm^3
• Polarizability: 25.563147 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.303

Product Information

• Purity: 95+%