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

• ChemBase ID: 13163
• Molecular Formular: C13H21ClN2O
• Molecular Mass: 256.77164
• Monoisotopic Mass: 256.13424098
• SMILES: C1NCCN(C1)Cc1ccc(cc1)OCC.Cl
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNCC1.Cl
• InChI: InChI=1S/C13H20N2O.ClH/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;1H
• InChIKey: PPOKPZXXKVGFGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06800652
• PubChem SID: 160976470
• PubChem CID: 16293933

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false