1-[(4-ethoxyphenyl)methyl]piperazine

• ChemBase ID: 252124
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: N1(Cc2ccc(cc2)OCC)CCNCC1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNCC1
• InChI: InChI=1S/C13H20N2O/c1-2-16-13-5-3-12(4-6-13)11-15-9-7-14-8-10-15/h3-6,14H,2,7-11H2,1H3
• InChIKey: UBALQHBNQQCDGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-ethoxyphenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(4-ethoxyphenyl)methyl]piperazine
• Synonyms: 1-(4-ethoxybenzyl)piperazine

Database IDs

• CAS Number: 21867-70-9
• MDL Number: MFCD02256029
• PubChem SID: 164308034
• PubChem CID: 796533

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6003052
• LogD (pH = 7.4): -0.2673668
• Log P: 1.5778509
• Molar Refractivity: 66.5679 cm^3
• Polarizability: 26.233913 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.323

Product Information

• Purity: 95%