1-ethyl-3-(3-methoxyphenyl)piperazine

• ChemBase ID: 116947
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: C1(NCCN(C1)CC)c1cc(OC)ccc1
• Canonical SMILES: CCN1CCNC(C1)c1cccc(c1)OC
• InChI: InChI=1S/C13H20N2O/c1-3-15-8-7-14-13(10-15)11-5-4-6-12(9-11)16-2/h4-6,9,13-14H,3,7-8,10H2,1-2H3
• InChIKey: LNHVTULKOSZBAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-(3-methoxyphenyl)piperazine
• IUPAC Traditional name: 1-ethyl-3-(3-methoxyphenyl)piperazine
• Synonyms: 1-ethyl-3-(3-methoxyphenyl)piperazine

Database IDs

• MDL Number: MFCD21091947
• PubChem SID: 162102456
• PubChem CID: 66523672

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3608936
• LogD (pH = 7.4): 0.31973332
• Log P: 1.637618
• Molar Refractivity: 66.2381 cm^3
• Polarizability: 26.233467 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.667

Product Information

• Purity: 95+%