2-amino-N-(2-hydroxyethyl)-3-phenylpropanamide hydrochloride

• ChemBase ID: 49391
• Molecular Formular: C11H17ClN2O2
• Molecular Mass: 244.71788
• Monoisotopic Mass: 244.09785547
• SMILES: C(=O)(C(Cc1ccccc1)N)NCCO.Cl
• Canonical SMILES: OCCNC(=O)C(Cc1ccccc1)N.Cl
• InChI: InChI=1S/C11H16N2O2.ClH/c12-10(11(15)13-6-7-14)8-9-4-2-1-3-5-9;/h1-5,10,14H,6-8,12H2,(H,13,15);1H
• InChIKey: IGWDAVNNJFVFBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(2-hydroxyethyl)-3-phenylpropanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(2-hydroxyethyl)-3-phenylpropanamide hydrochloride
• Synonyms: 2-Amino-N-(2-hydroxyethyl)-3-phenylpropanamide hydrochloride

Database IDs

• MDL Number: MFCD13562428
• PubChem SID: 162054154
• PubChem CID: 56832036

CALCULATED PROPERTIES

• Acid pKa: 15.282779
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.5927823
• LogD (pH = 7.4): -0.8990104
• Log P: -0.1957535
• Molar Refractivity: 58.1275 cm^3
• Polarizability: 22.888071 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false