2-amino-N-ethyl-3-phenylpropanamide hydrochloride

• ChemBase ID: 49247
• Molecular Formular: C11H17ClN2O
• Molecular Mass: 228.71848
• Monoisotopic Mass: 228.10294085
• SMILES: C(=O)(C(Cc1ccccc1)N)NCC.Cl
• Canonical SMILES: CCNC(=O)C(Cc1ccccc1)N.Cl
• InChI: InChI=1S/C11H16N2O.ClH/c1-2-13-11(14)10(12)8-9-6-4-3-5-7-9;/h3-7,10H,2,8,12H2,1H3,(H,13,14);1H
• InChIKey: QEWGCJHKZJVFFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-ethyl-3-phenylpropanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-ethyl-3-phenylpropanamide hydrochloride
• Synonyms: 2-Amino-N-ethyl-3-phenylpropanamide hydrochloride

Database IDs

• MDL Number: MFCD13562349
• PubChem SID: 162054010
• PubChem CID: 53409094

CALCULATED PROPERTIES

• Acid pKa: 15.894494
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5459099
• LogD (pH = 7.4): 0.14786091
• Log P: 0.8511565
• Molar Refractivity: 56.5838 cm^3
• Polarizability: 22.27462 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false