1-[1-(3,4-dimethylphenyl)ethyl]piperazine

• ChemBase ID: 13159
• Molecular Formular: C14H22N2
• Molecular Mass: 218.33788
• Monoisotopic Mass: 218.17829871
• SMILES: C1NCCN(C1)C(c1cc(c(cc1)C)C)C
• Canonical SMILES: CC(c1ccc(c(c1)C)C)N1CCNCC1
• InChI: InChI=1S/C14H22N2/c1-11-4-5-14(10-12(11)2)13(3)16-8-6-15-7-9-16/h4-5,10,13,15H,6-9H2,1-3H3
• InChIKey: KIZHKDIPORTYKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3,4-dimethylphenyl)ethyl]piperazine
• IUPAC Traditional name: 1-[1-(3,4-dimethylphenyl)ethyl]piperazine
• Synonyms: 1-[1-(3,4-Dimethyl-phenyl)-ethyl]-piperazine

Database IDs

• MDL Number: MFCD03724307
• PubChem SID: 160976466
• PubChem CID: 2758613

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5248118
• LogD (pH = 7.4): 0.8327972
• Log P: 2.822132
• Molar Refractivity: 69.8573 cm^3
• Polarizability: 27.284126 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