4-[4-(aminomethyl)-3-methylphenyl]piperazin-2-one

• ChemBase ID: 274966
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: N1(c2cc(c(cc2)CN)C)CC(=O)NCC1
• Canonical SMILES: NCc1ccc(cc1C)N1CCNC(=O)C1
• InChI: InChI=1S/C12H17N3O/c1-9-6-11(3-2-10(9)7-13)15-5-4-14-12(16)8-15/h2-3,6H,4-5,7-8,13H2,1H3,(H,14,16)
• InChIKey: JEBJICVXVXBUMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(aminomethyl)-3-methylphenyl]piperazin-2-one
• IUPAC Traditional name: 4-[4-(aminomethyl)-3-methylphenyl]piperazin-2-one
• Synonyms: 4-[4-(aminomethyl)-3-methylphenyl]piperazin-2-one

Database IDs

• MDL Number: MFCD16717862
• PubChem SID: 164330876
• PubChem CID: 54593443

CALCULATED PROPERTIES

• Acid pKa: 14.590824
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5561109
• LogD (pH = 7.4): -1.7260904
• Log P: 0.44367132
• Molar Refractivity: 64.8357 cm^3
• Polarizability: 24.440063 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 0.587

Product Information

• Purity: 95%