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

• ChemBase ID: 273471
• Molecular Formular: C11H16ClN3O
• Molecular Mass: 241.71724
• Monoisotopic Mass: 241.09818983
• SMILES: N1(CC(=O)NCC1)c1ccc(cc1)CN.Cl
• Canonical SMILES: NCc1ccc(cc1)N1CCNC(=O)C1.Cl
• InChI: InChI=1S/C11H15N3O.ClH/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);1H
• InChIKey: YLXVKAZTRQGRLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483348
• PubChem SID: 164329381
• PubChem CID: 54592848

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

• Hydrophobicity(logP): 0.138

Product Information

• Purity: 95%