1-[3-(3-methoxyphenoxy)propyl]piperazine

• ChemBase ID: 16825
• Molecular Formular: C14H22N2O2
• Molecular Mass: 250.33668
• Monoisotopic Mass: 250.16812795
• SMILES: c1(cc(ccc1)OC)OCCCN1CCNCC1
• Canonical SMILES: COc1cccc(c1)OCCCN1CCNCC1
• InChI: InChI=1S/C14H22N2O2/c1-17-13-4-2-5-14(12-13)18-11-3-8-16-9-6-15-7-10-16/h2,4-5,12,15H,3,6-11H2,1H3
• InChIKey: BUHJPPXYZRKQBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-methoxyphenoxy)propyl]piperazine
• IUPAC Traditional name: 1-[3-(3-methoxyphenoxy)propyl]piperazine
• Synonyms: 1-[3-(3-Methoxy-phenoxy)-propyl]-piperazine

Database IDs

• MDL Number: MFCD04310049
• PubChem SID: 160980132
• PubChem CID: 2056606

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0331647
• LogD (pH = 7.4): -0.68729985
• Log P: 1.2005792
• Molar Refractivity: 72.6243 cm^3
• Polarizability: 28.739697 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