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

• ChemBase ID: 30473
• Molecular Formular: C14H22N2O
• Molecular Mass: 234.33728
• Monoisotopic Mass: 234.17321333
• SMILES: N1(CCCOc2cc(ccc2)C)CCNCC1
• Canonical SMILES: Cc1cccc(c1)OCCCN1CCNCC1
• InChI: InChI=1S/C14H22N2O/c1-13-4-2-5-14(12-13)17-11-3-8-16-9-6-15-7-10-16/h2,4-5,12,15H,3,6-11H2,1H3
• InChIKey: XQRPQFIUFGJJOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-methylphenoxy)propyl]piperazine
• IUPAC Traditional name: 1-[3-(3-methylphenoxy)propyl]piperazine
• Synonyms: 1-(3-m-Tolyloxy-propyl)-piperazine

Database IDs

• MDL Number: MFCD03999265
• PubChem SID: 160993780
• PubChem CID: 6483858

CALCULATED PROPERTIES

• Molar Refractivity: 71.2023 cm^3
• Polarizability: 28.00528 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3740271
• LogD (pH = 7.4): -0.02587183
• Log P: 1.8716718

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false