2-amino-N-cyclopropyl-3-phenylpropanamide hydrochloride

• ChemBase ID: 267100
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: C(=O)(NC1CC1)C(Cc1ccccc1)N.Cl
• Canonical SMILES: NC(C(=O)NC1CC1)Cc1ccccc1.Cl
• InChI: InChI=1S/C12H16N2O.ClH/c13-11(12(15)14-10-6-7-10)8-9-4-2-1-3-5-9;/h1-5,10-11H,6-8,13H2,(H,14,15);1H
• InChIKey: KQPMVZKXQCEBAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16040135
• PubChem SID: 164323010
• PubChem CID: 47002934

CALCULATED PROPERTIES

• Acid pKa: 15.646254
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4369028
• LogD (pH = 7.4): 0.25687838
• Log P: 0.959913
• Molar Refractivity: 59.0464 cm^3
• Polarizability: 23.385296 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 0.706

Product Information

• Purity: 95%