2-(4-ethylphenyl)piperazine

• ChemBase ID: 66285
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1C(CNCC1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)C1NCCNC1
• InChI: InChI=1S/C12H18N2/c1-2-10-3-5-11(6-4-10)12-9-13-7-8-14-12/h3-6,12-14H,2,7-9H2,1H3
• InChIKey: XXPMLIBLWBCOEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylphenyl)piperazine
• IUPAC Traditional name: 2-(4-ethylphenyl)piperazine
• Synonyms: 2-(4-Ethylphenyl)piperazine

Database IDs

• CAS Number: 910444-30-3
• MDL Number: MFCD05864676
• PubChem SID: 162032023
• PubChem CID: 45036830

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1267055
• LogD (pH = 7.4): 0.32548925
• Log P: 2.0134234
• Molar Refractivity: 59.3738 cm^3
• Polarizability: 23.670458 Å^3
• Polar Surface Area: 24.06 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%