1-(3,5-dimethylphenyl)piperazine

• ChemBase ID: 813303
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: C1CNCCN1c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(cc(c1)C)N1CCNCC1
• InChI: InChI=1S/C12H18N2/c1-10-7-11(2)9-12(8-10)14-5-3-13-4-6-14/h7-9,13H,3-6H2,1-2H3
• InChIKey: RBSSPJDOINFUCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethylphenyl)piperazine
• IUPAC Traditional name: 1-(3,5-dimethylphenyl)piperazine
• Synonyms: 1-(3,5-DIMETHYLPHENYL)PIPERAZINE

Database IDs

• CAS Number: 105907-65-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.43785092
• LogD (pH = 7.4): 1.0733088
• Log P: 2.572204
• Molar Refractivity: 61.3244 cm^3
• Polarizability: 23.190857 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%