1-[2-(4-methoxyphenyl)ethyl]piperazine

• ChemBase ID: 34149
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: c1c(ccc(c1)CCN1CCNCC1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CCNCC1
• InChI: InChI=1S/C13H20N2O/c1-16-13-4-2-12(3-5-13)6-9-15-10-7-14-8-11-15/h2-5,14H,6-11H2,1H3
• InChIKey: AEKYWULYABXXHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methoxyphenyl)ethyl]piperazine
• IUPAC Traditional name: 1-[2-(4-methoxyphenyl)ethyl]piperazine
• Synonyms: 1-[2-(4-Methoxyphenyl)ethyl]piperazine

Database IDs

• MDL Number: MFCD07365315
• PubChem SID: 160997456
• PubChem CID: 12235717

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7700772
• LogD (pH = 7.4): -0.41677776
• Log P: 1.5097041
• Molar Refractivity: 66.5743 cm^3
• Polarizability: 26.157253 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.778

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%