1-{[4-(propan-2-yloxy)phenyl]methyl}piperazine

• ChemBase ID: 26824
• Molecular Formular: C14H22N2O
• Molecular Mass: 234.33728
• Monoisotopic Mass: 234.17321333
• SMILES: N1(Cc2ccc(OC(C)C)cc2)CCNCC1
• Canonical SMILES: CC(Oc1ccc(cc1)CN1CCNCC1)C
• InChI: InChI=1S/C14H22N2O/c1-12(2)17-14-5-3-13(4-6-14)11-16-9-7-15-8-10-16/h3-6,12,15H,7-11H2,1-2H3
• InChIKey: CZFKNKGWFGWBSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(propan-2-yloxy)phenyl]methyl}piperazine
• IUPAC Traditional name: 1-[(4-isopropoxyphenyl)methyl]piperazine
• Synonyms: 1-(4-Isopropoxybenzyl)piperazine

Database IDs

• MDL Number: MFCD09434009
• PubChem SID: 160990131
• PubChem CID: 16640679

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1833705
• LogD (pH = 7.4): 0.14946428
• Log P: 1.9944259
• Molar Refractivity: 70.9867 cm^3
• Polarizability: 28.079535 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false