2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-phenylpropan-1-one hydrochloride

• ChemBase ID: 48894
• Molecular Formular: C15H24ClN3O2
• Molecular Mass: 313.82296
• Monoisotopic Mass: 313.1557047
• SMILES: C(=O)(N1CCN(CC1)CCO)C(Cc1ccccc1)N.Cl
• Canonical SMILES: OCCN1CCN(CC1)C(=O)C(Cc1ccccc1)N.Cl
• InChI: InChI=1S/C15H23N3O2.ClH/c16-14(12-13-4-2-1-3-5-13)15(20)18-8-6-17(7-9-18)10-11-19;/h1-5,14,19H,6-12,16H2;1H
• InChIKey: QUDHRXFTTQHNJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-phenylpropan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-phenylpropan-1-one hydrochloride
• Synonyms: 2-Amino-1-[4-(2-hydroxyethyl)-1-piperazinyl]-3-phenyl-1-propanone hydrochloride

Database IDs

• MDL Number: MFCD13562142
• PubChem SID: 162053657
• PubChem CID: 53409018

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7717483
• LogD (pH = 7.4): -0.9071198
• Log P: -0.12495786
• Molar Refractivity: 79.0743 cm^3
• Polarizability: 31.052532 Å^3
• Polar Surface Area: 69.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false