2-amino-3-phenyl-N-propylpropanamide hydrochloride

• ChemBase ID: 49289
• Molecular Formular: C12H19ClN2O
• Molecular Mass: 242.74506
• Monoisotopic Mass: 242.11859092
• SMILES: C(=O)(C(Cc1ccccc1)N)NCCC.Cl
• Canonical SMILES: CCCNC(=O)C(Cc1ccccc1)N.Cl
• InChI: InChI=1S/C12H18N2O.ClH/c1-2-8-14-12(15)11(13)9-10-6-4-3-5-7-10;/h3-7,11H,2,8-9,13H2,1H3,(H,14,15);1H
• InChIKey: YMAUFRBOHJSXPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-phenyl-N-propylpropanamide hydrochloride
• IUPAC Traditional name: 2-amino-3-phenyl-N-propylpropanamide hydrochloride
• Synonyms: 2-Amino-3-phenyl-N-propylpropanamide hydrochloride

Database IDs

• MDL Number: MFCD13562365
• PubChem SID: 162054052
• PubChem CID: 18688007

CALCULATED PROPERTIES

• Molar Refractivity: 61.1078 cm^3
• Polarizability: 24.119333 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.929037
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0233835
• LogD (pH = 7.4): 0.6703874
• Log P: 1.3736788

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false