1-(4-methoxyphenyl)-2,2-dimethylpiperazine

• ChemBase ID: 57424
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: c1cc(ccc1N1CCNCC1(C)C)OC
• Canonical SMILES: COc1ccc(cc1)N1CCNCC1(C)C
• InChI: InChI=1S/C13H20N2O/c1-13(2)10-14-8-9-15(13)11-4-6-12(16-3)7-5-11/h4-7,14H,8-10H2,1-3H3
• InChIKey: LGGXLZKDLYDSNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-2,2-dimethylpiperazine
• IUPAC Traditional name: 1-(4-methoxyphenyl)-2,2-dimethylpiperazine
• Synonyms: 1-(4-Methoxyphenyl)-2,2-dimethylpiperazine

Database IDs

• CAS Number: 893748-41-9
• MDL Number: MFCD06803845
• PubChem SID: 162062187
• PubChem CID: 20099416

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0187927
• LogD (pH = 7.4): 0.3244696
• Log P: 2.0848417
• Molar Refractivity: 66.7622 cm^3
• Polarizability: 25.83994 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false