1-(3-methoxyphenyl)-2,2-dimethylpiperazine dihydrochloride

• ChemBase ID: 143889
• Molecular Formular: C13H22Cl2N2O
• Molecular Mass: 293.23258
• Monoisotopic Mass: 292.11091869
• SMILES: CC1(CNCCN1c1cccc(c1)OC)C.Cl.Cl
• Canonical SMILES: COc1cccc(c1)N1CCNCC1(C)C.Cl.Cl
• InChI: InChI=1S/C13H20N2O.2ClH/c1-13(2)10-14-7-8-15(13)11-5-4-6-12(9-11)16-3;;/h4-6,9,14H,7-8,10H2,1-3H3;2*1H
• InChIKey: IBEHTDAJLCWZJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)-2,2-dimethylpiperazine dihydrochloride
• IUPAC Traditional name: 1-(3-methoxyphenyl)-2,2-dimethylpiperazine dihydrochloride
• Synonyms: 1-(3-Methoxyphenyl)-2,2-dimethylpiperazine dihydrochloride

Database IDs

• MDL Number: MFCD13186168
• PubChem SID: 162238106
• PubChem CID: 47000693

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0109789
• LogD (pH = 7.4): 0.35107967
• Log P: 2.0848417
• Molar Refractivity: 66.7622 cm^3
• Polarizability: 25.84113 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C13H22Cl2N2O

DETAILS

Sigma Aldrich - CBR00636

Other Notes
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