1-(3-methoxypropyl)piperazine

• ChemBase ID: 88686
• Molecular Formular: C8H18N2O
• Molecular Mass: 158.24132
• Monoisotopic Mass: 158.14191321
• SMILES: N1(CCCOC)CCNCC1
• Canonical SMILES: COCCCN1CCNCC1
• InChI: InChI=1S/C8H18N2O/c1-11-8-2-5-10-6-3-9-4-7-10/h9H,2-8H2,1H3
• InChIKey: GWWCQKPWZIASLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxypropyl)piperazine
• IUPAC Traditional name: 1-(3-methoxypropyl)piperazine
• Synonyms: 1-(3-Methoxypropyl)piperazine

Database IDs

• CAS Number: 88708-40-1
• MDL Number: MFCD02093537
• PubChem SID: 162075607
• PubChem CID: 1822536

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7436638
• LogD (pH = 7.4): -2.3939404
• Log P: -0.33277467
• Molar Refractivity: 46.6524 cm^3
• Polarizability: 18.481222 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant