4-[2-(aminomethyl)phenyl]piperazin-2-one

• ChemBase ID: 49107
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: N1(c2c(CN)cccc2)CC(=O)NCC1
• Canonical SMILES: NCc1ccccc1N1CCNC(=O)C1
• InChI: InChI=1S/C11H15N3O/c12-7-9-3-1-2-4-10(9)14-6-5-13-11(15)8-14/h1-4H,5-8,12H2,(H,13,15)
• InChIKey: NGXCGQLICQUQSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(aminomethyl)phenyl]piperazin-2-one
• IUPAC Traditional name: 4-[2-(aminomethyl)phenyl]piperazin-2-one
• Synonyms: 4-[2-(Aminomethyl)phenyl]-2-piperazinone

Database IDs

• MDL Number: MFCD11155590
• PubChem SID: 162053870
• PubChem CID: 28600830

CALCULATED PROPERTIES

• Acid pKa: 14.504247
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9919808
• LogD (pH = 7.4): -1.7294625
• Log P: -0.06975007
• Molar Refractivity: 59.7945 cm^3
• Polarizability: 22.675766 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false