1-ethyl-3-(2-methylphenyl)piperazine

• ChemBase ID: 116940
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: C1(c2c(C)cccc2)NCCN(C1)CC
• Canonical SMILES: CCN1CCNC(C1)c1ccccc1C
• InChI: InChI=1S/C13H20N2/c1-3-15-9-8-14-13(10-15)12-7-5-4-6-11(12)2/h4-7,13-14H,3,8-10H2,1-2H3
• InChIKey: WJGQXEDWHZUMFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-(2-methylphenyl)piperazine
• IUPAC Traditional name: 1-ethyl-3-(2-methylphenyl)piperazine
• Synonyms: 1-ethyl-3-(2-methylphenyl)piperazine

Database IDs

• MDL Number: MFCD21091940
• PubChem SID: 162102354
• PubChem CID: 66523665

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.847178
• LogD (pH = 7.4): 0.65791637
• Log P: 2.3087106
• Molar Refractivity: 64.8161 cm^3
• Polarizability: 25.518597 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.97

Product Information

• Purity: 95+%