1-[(3,4-dimethylphenyl)methyl]piperazin-2-one

• ChemBase ID: 143855
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: Cc1ccc(cc1C)CN1CCNCC1=O
• Canonical SMILES: O=C1CNCCN1Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C13H18N2O/c1-10-3-4-12(7-11(10)2)9-15-6-5-14-8-13(15)16/h3-4,7,14H,5-6,8-9H2,1-2H3
• InChIKey: JDQLCQPPLOATHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• Synonyms: 1-(3,4-Dimethylbenzyl)piperazin-2-one; 1-(3,4-dimethylbenzyl)piperazin-2-one

Database IDs

• CAS Number: 938458-92-5
• MDL Number: MFCD09055234
• PubChem SID: 162238072
• PubChem CID: 28063347

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.049379393
• LogD (pH = 7.4): 1.3446047
• Log P: 1.5053053
• Molar Refractivity: 65.1196 cm^3
• Polarizability: 25.070211 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C13H18N2O

DETAILS

Sigma Aldrich - CBR00546

Other Notes
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