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

• ChemBase ID: 49494
• Molecular Formular: C13H21ClN2O2
• Molecular Mass: 272.77104
• Monoisotopic Mass: 272.1291556
• SMILES: C(=O)(C(Cc1ccccc1)N)NCCC(O)C.Cl
• Canonical SMILES: NC(C(=O)NCCC(O)C)Cc1ccccc1.Cl
• InChI: InChI=1S/C13H20N2O2.ClH/c1-10(16)7-8-15-13(17)12(14)9-11-5-3-2-4-6-11;/h2-6,10,12,16H,7-9,14H2,1H3,(H,15,17);1H
• InChIKey: WFCZYTGFJCYZQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562498
• PubChem SID: 162054257
• PubChem CID: 56832067

CALCULATED PROPERTIES

• Acid pKa: 15.39003
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.1162808
• LogD (pH = 7.4): -0.42250988
• Log P: 0.28078127
• Molar Refractivity: 67.4117 cm^3
• Polarizability: 26.57083 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false