1-[(4-butoxyphenyl)methyl]piperazine

• ChemBase ID: 26831
• Molecular Formular: C15H24N2O
• Molecular Mass: 248.36386
• Monoisotopic Mass: 248.1888634
• SMILES: N1(Cc2ccc(cc2)OCCCC)CCNCC1
• Canonical SMILES: CCCCOc1ccc(cc1)CN1CCNCC1
• InChI: InChI=1S/C15H24N2O/c1-2-3-12-18-15-6-4-14(5-7-15)13-17-10-8-16-9-11-17/h4-7,16H,2-3,8-13H2,1H3
• InChIKey: DLEWDSSLJATWIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-butoxyphenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(4-butoxyphenyl)methyl]piperazine
• Synonyms: 1-(4-Butoxybenzyl)piperazine

Database IDs

• MDL Number: MFCD05189226
• PubChem SID: 160990138
• PubChem CID: 3906462

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6331839
• LogD (pH = 7.4): 0.69974583
• Log P: 2.544942
• Molar Refractivity: 75.6929 cm^3
• Polarizability: 29.925623 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false