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

• ChemBase ID: 257336
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: N1(CC(=O)NCC1)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)N1CCNC(=O)C1
• InChI: InChI=1S/C11H15N3O/c12-7-9-1-3-10(4-2-9)14-6-5-13-11(15)8-14/h1-4H,5-8,12H2,(H,13,15)
• InChIKey: HHTYQKRMCZUXLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505395
• PubChem SID: 164313246
• PubChem CID: 28409671

CALCULATED PROPERTIES

• Acid pKa: 14.500563
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0687332
• LogD (pH = 7.4): -2.2303238
• Log P: -0.06975007
• Molar Refractivity: 59.7945 cm^3
• Polarizability: 22.67549 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): -0.138

Product Information

• Purity: 95%