1-{[3-methoxy-4-(2-methylpropoxy)phenyl]methyl}piperazine

• ChemBase ID: 26837
• Molecular Formular: C16H26N2O2
• Molecular Mass: 278.38984
• Monoisotopic Mass: 278.19942808
• SMILES: N1(Cc2cc(c(OCC(C)C)cc2)OC)CCNCC1
• Canonical SMILES: COc1cc(ccc1OCC(C)C)CN1CCNCC1
• InChI: InChI=1S/C16H26N2O2/c1-13(2)12-20-15-5-4-14(10-16(15)19-3)11-18-8-6-17-7-9-18/h4-5,10,13,17H,6-9,11-12H2,1-3H3
• InChIKey: BHOOQJVCGQBZCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-methoxy-4-(2-methylpropoxy)phenyl]methyl}piperazine
• IUPAC Traditional name: 1-{[3-methoxy-4-(2-methylpropoxy)phenyl]methyl}piperazine
• Synonyms: 1-(4-Isobutoxy-3-methoxybenzyl)piperazine

Database IDs

• MDL Number: MFCD05189232
• PubChem SID: 160990144
• PubChem CID: 5021895

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8287013
• LogD (pH = 7.4): 0.49097195
• Log P: 2.307675
• Molar Refractivity: 82.0267 cm^3
• Polarizability: 32.424152 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false