1-[(4-ethylphenyl)methyl]piperazine

• ChemBase ID: 26840
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N1(Cc2ccc(cc2)CC)CCNCC1
• Canonical SMILES: CCc1ccc(cc1)CN1CCNCC1
• InChI: InChI=1S/C13H20N2/c1-2-12-3-5-13(6-4-12)11-15-9-7-14-8-10-15/h3-6,14H,2,7-11H2,1H3
• InChIKey: FUHWWXRPMBXPNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-ethylphenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(4-ethylphenyl)methyl]piperazine
• Synonyms: 1-(4-Ethylbenzyl)piperazine

Database IDs

• CAS Number: 435341-97-2
• MDL Number: MFCD03701709
• PubChem SID: 160990147
• PubChem CID: 769677

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9242039
• LogD (pH = 7.4): 0.42718455
• Log P: 2.3367043
• Molar Refractivity: 64.9983 cm^3
• Polarizability: 25.518072 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 307°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false