1-[3-(2,4-dimethylphenoxy)propyl]piperazine

• ChemBase ID: 62011
• Molecular Formular: C15H24N2O
• Molecular Mass: 248.36386
• Monoisotopic Mass: 248.1888634
• SMILES: N1(CCCOc2c(cc(cc2)C)C)CCNCC1
• Canonical SMILES: Cc1ccc(c(c1)C)OCCCN1CCNCC1
• InChI: InChI=1S/C15H24N2O/c1-13-4-5-15(14(2)12-13)18-11-3-8-17-9-6-16-7-10-17/h4-5,12,16H,3,6-11H2,1-2H3
• InChIKey: HPCCBWZFGNSGSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2,4-dimethylphenoxy)propyl]piperazine
• IUPAC Traditional name: 1-[3-(2,4-dimethylphenoxy)propyl]piperazine
• Synonyms: 1-[3-(2,4-Dimethyl-phenoxy)-propyl]-piperazine

Database IDs

• MDL Number: MFCD09036992
• PubChem SID: 162027750
• PubChem CID: 23010279

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8629799
• LogD (pH = 7.4): 0.48560083
• Log P: 2.3850932
• Molar Refractivity: 76.2435 cm^3
• Polarizability: 29.771774 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false