1-[(3-methoxyphenyl)methyl]piperazine

• ChemBase ID: 14132
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: N1(Cc2cc(OC)ccc2)CCNCC1
• Canonical SMILES: COc1cccc(c1)CN1CCNCC1
• InChI: InChI=1S/C12H18N2O/c1-15-12-4-2-3-11(9-12)10-14-7-5-13-6-8-14/h2-4,9,13H,5-8,10H2,1H3
• InChIKey: BYWNAISVQHRFEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]piperazine
• Synonyms: 1-(3-Methoxybenzyl)piperazine

Database IDs

• CAS Number: 55212-32-3
• MDL Number: MFCD01860844
• PubChem SID: 160977439
• PubChem CID: 428285

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9469298
• LogD (pH = 7.4): -0.61699885
• Log P: 1.221043
• Molar Refractivity: 61.8193 cm^3
• Polarizability: 24.388504 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false