1-{3-[(4-methylphenyl)methoxy]phenyl}piperazine hydrochloride

• ChemBase ID: 273092
• Molecular Formular: C18H23ClN2O
• Molecular Mass: 318.84102
• Monoisotopic Mass: 318.14989105
• SMILES: N1(c2cc(OCc3ccc(cc3)C)ccc2)CCNCC1.Cl
• Canonical SMILES: Cc1ccc(cc1)COc1cccc(c1)N1CCNCC1.Cl
• InChI: InChI=1S/C18H22N2O.ClH/c1-15-5-7-16(8-6-15)14-21-18-4-2-3-17(13-18)20-11-9-19-10-12-20;/h2-8,13,19H,9-12,14H2,1H3;1H
• InChIKey: MTXGYKQZTLEBCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(4-methylphenyl)methoxy]phenyl}piperazine hydrochloride
• IUPAC Traditional name: 1-{3-[(4-methylphenyl)methoxy]phenyl}piperazine hydrochloride
• Synonyms: 1-{3-[(4-methylphenyl)methoxy]phenyl}piperazine hydrochloride

Database IDs

• MDL Number: MFCD18483260
• PubChem SID: 164329002
• PubChem CID: 53548881

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6246432
• LogD (pH = 7.4): 2.1473382
• Log P: 3.6255846
• Molar Refractivity: 87.359 cm^3
• Polarizability: 33.536663 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.874

Product Information

• Purity: 95%