1-ethyl-3-(3-methylphenyl)piperazine

• ChemBase ID: 116937
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: C1(NCCN(C1)CC)c1cc(ccc1)C
• Canonical SMILES: CCN1CCNC(C1)c1cccc(c1)C
• InChI: InChI=1S/C13H20N2/c1-3-15-8-7-14-13(10-15)12-6-4-5-11(2)9-12/h4-6,9,13-14H,3,7-8,10H2,1-2H3
• InChIKey: XTVAJXVOESNBJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-(3-methylphenyl)piperazine
• IUPAC Traditional name: 1-ethyl-3-(3-methylphenyl)piperazine
• Synonyms: 1-ethyl-3-(3-methylphenyl)piperazine

Database IDs

• MDL Number: MFCD21091937
• PubChem SID: 162101765
• PubChem CID: 66523662

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8119473
• LogD (pH = 7.4): 0.7229702
• Log P: 2.3087106
• Molar Refractivity: 64.8161 cm^3
• Polarizability: 25.518333 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.009

Product Information

• Purity: 95+%