1-{[4-(benzyloxy)-3-methoxyphenyl]methyl}piperazine

• ChemBase ID: 26844
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: N1(Cc2cc(c(OCc3ccccc3)cc2)OC)CCNCC1
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)CN1CCNCC1
• InChI: InChI=1S/C19H24N2O2/c1-22-19-13-17(14-21-11-9-20-10-12-21)7-8-18(19)23-15-16-5-3-2-4-6-16/h2-8,13,20H,9-12,14-15H2,1H3
• InChIKey: UGXXTNMWSZPWFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(benzyloxy)-3-methoxyphenyl]methyl}piperazine
• IUPAC Traditional name: 1-{[4-(benzyloxy)-3-methoxyphenyl]methyl}piperazine
• Synonyms: 1-[4-(Benzyloxy)-3-methoxybenzyl]piperazine

Database IDs

• MDL Number: MFCD05189143
• PubChem SID: 160990151
• PubChem CID: 4037879

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.34836861
• LogD (pH = 7.4): 0.9712483
• Log P: 2.787845
• Molar Refractivity: 92.8951 cm^3
• Polarizability: 36.503998 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false