1-[1-(4-methylphenyl)ethyl]piperazine

• ChemBase ID: 16669
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: c1(C(N2CCNCC2)C)ccc(cc1)C
• Canonical SMILES: CC(c1ccc(cc1)C)N1CCNCC1
• InChI: InChI=1S/C13H20N2/c1-11-3-5-13(6-4-11)12(2)15-9-7-14-8-10-15/h3-6,12,14H,7-10H2,1-2H3
• InChIKey: CPMJSSANBOUJPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-methylphenyl)ethyl]piperazine
• IUPAC Traditional name: 1-[1-(4-methylphenyl)ethyl]piperazine
• Synonyms: 1-(1-p-Tolyl-ethyl)-piperazine

Database IDs

• MDL Number: MFCD05187481
• PubChem SID: 160979976
• PubChem CID: 3149817

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0411711
• LogD (pH = 7.4): 0.31634673
• Log P: 2.3087106
• Molar Refractivity: 64.8161 cm^3
• Polarizability: 25.518492 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false