1-(3-phenoxypropyl)piperazine

• ChemBase ID: 74347
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: N1CCN(CC1)CCCOc1ccccc1
• Canonical SMILES: N1CCN(CC1)CCCOc1ccccc1
• InChI: InChI=1S/C13H20N2O/c1-2-5-13(6-3-1)16-12-4-9-15-10-7-14-8-11-15/h1-3,5-6,14H,4,7-12H2
• InChIKey: JCMMXVUEJTZCIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenoxypropyl)piperazine
• IUPAC Traditional name: 1-(3-phenoxypropyl)piperazine
• Synonyms: 1-(3-Phenoxypropyl)piperazine

Database IDs

• MDL Number: MFCD03844730
• PubChem SID: 162039266
• PubChem CID: 2760351

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8829356
• LogD (pH = 7.4): -0.5356161
• Log P: 1.3582505
• Molar Refractivity: 66.1611 cm^3
• Polarizability: 26.23897 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-51°C

Safety Information

• Storage Warning: Irritant