1-[(3-methoxyphenyl)methyl]piperazine hydrochloride

• ChemBase ID: 30262
• Molecular Formular: C12H19ClN2O
• Molecular Mass: 242.74506
• Monoisotopic Mass: 242.11859092
• SMILES: N1(Cc2cc(OC)ccc2)CCNCC1.Cl
• Canonical SMILES: COc1cccc(c1)CN1CCNCC1.Cl
• InChI: InChI=1S/C12H18N2O.ClH/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;1H
• InChIKey: RJBBLLPOVJBNMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05656278
• PubChem SID: 160993569
• PubChem CID: 24196709

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