2-amino-3-phenyl-N-(prop-2-en-1-yl)propanamide hydrochloride

• ChemBase ID: 49340
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: C(=O)(C(Cc1ccccc1)N)NCC=C.Cl
• Canonical SMILES: C=CCNC(=O)C(Cc1ccccc1)N.Cl
• InChI: InChI=1S/C12H16N2O.ClH/c1-2-8-14-12(15)11(13)9-10-6-4-3-5-7-10;/h2-7,11H,1,8-9,13H2,(H,14,15);1H
• InChIKey: HYZXQSPUDDHZDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-phenyl-N-(prop-2-en-1-yl)propanamide hydrochloride
• IUPAC Traditional name: 2-amino-3-phenyl-N-(prop-2-en-1-yl)propanamide hydrochloride
• Synonyms: N-Allyl-2-amino-3-phenylpropanamide hydrochloride

Database IDs

• MDL Number: MFCD13562398
• PubChem SID: 162054103
• PubChem CID: 53410799

CALCULATED PROPERTIES

• Acid pKa: 15.728796
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1711968
• LogD (pH = 7.4): 0.5225852
• Log P: 1.2255983
• Molar Refractivity: 60.9979 cm^3
• Polarizability: 23.882185 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false