1-[(4-methoxyphenyl)methyl]piperazine hydrochloride

• ChemBase ID: 14131
• Molecular Formular: C12H19ClN2O
• Molecular Mass: 242.74506
• Monoisotopic Mass: 242.11859092
• SMILES: C1NCCN(C1)Cc1ccc(cc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)CN1CCNCC1.Cl
• InChI: InChI=1S/C12H18N2O.ClH/c1-15-12-4-2-11(3-5-12)10-14-8-6-13-7-9-14;/h2-5,13H,6-10H2,1H3;1H
• InChIKey: ZABGCTWCNIKLHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]piperazine hydrochloride
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]piperazine hydrochloride
• Synonyms: 1-(4-Methoxybenzyl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD05656277
• PubChem SID: 160977438
• PubChem CID: 24747022

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9574746
• LogD (pH = 7.4): -0.6244322
• Log P: 1.221043
• Molar Refractivity: 61.8193 cm^3
• Polarizability: 24.388472 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