1-[1-(2,4-dimethylphenyl)ethyl]piperazine

• ChemBase ID: 13160
• Molecular Formular: C14H22N2
• Molecular Mass: 218.33788
• Monoisotopic Mass: 218.17829871
• SMILES: C1NCCN(C1)C(c1c(cc(cc1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)C(N1CCNCC1)C
• InChI: InChI=1S/C14H22N2/c1-11-4-5-14(12(2)10-11)13(3)16-8-6-15-7-9-16/h4-5,10,13,15H,6-9H2,1-3H3
• InChIKey: ASFKAOFDNOMVHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2,4-dimethylphenyl)ethyl]piperazine
• IUPAC Traditional name: 1-[1-(2,4-dimethylphenyl)ethyl]piperazine
• Synonyms: 1-[1-(2,4-Dimethyl-phenyl)-ethyl]-piperazine

Database IDs

• MDL Number: MFCD03724308
• PubChem SID: 160976467
• PubChem CID: 2758612

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5921206
• LogD (pH = 7.4): 0.7577138
• Log P: 2.822132
• Molar Refractivity: 69.8573 cm^3
• Polarizability: 27.284477 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