1-[(3,5-dimethylphenyl)methyl]piperazin-2-one

• ChemBase ID: 306773
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: N1(C(=O)CNCC1)Cc1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCNCC1=O
• InChI: InChI=1S/C13H18N2O/c1-10-5-11(2)7-12(6-10)9-15-4-3-14-8-13(15)16/h5-7,14H,3-4,8-9H2,1-2H3
• InChIKey: HMCLXFSYZUIAPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,5-dimethylphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 1-[(3,5-dimethylphenyl)methyl]piperazin-2-one
• Synonyms: 1-(3,5-dimethylbenzyl)piperazin-2-one

Database IDs

• CAS Number: 1177344-72-7
• MDL Number: MFCD08669781

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: 25.070341 Å^3
• Polar Surface Area: 32.34 Å^2