N-(3-aminophenyl)-3-(1H-imidazol-1-yl)propanamide

• ChemBase ID: 258800
• Molecular Formular: C12H14N4O
• Molecular Mass: 230.26576
• Monoisotopic Mass: 230.11676109
• SMILES: n1cn(cc1)CCC(=O)Nc1cc(N)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N)CCn1cncc1
• InChI: InChI=1S/C12H14N4O/c13-10-2-1-3-11(8-10)15-12(17)4-6-16-7-5-14-9-16/h1-3,5,7-9H,4,6,13H2,(H,15,17)
• InChIKey: SZUYDSKSEFONAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-3-(1H-imidazol-1-yl)propanamide
• IUPAC Traditional name: N-(3-aminophenyl)-3-(imidazol-1-yl)propanamide
• Synonyms: N-(3-aminophenyl)-3-(1H-imidazol-1-yl)propanamide

Database IDs

• MDL Number: MFCD09729891
• PubChem SID: 164314710
• PubChem CID: 16783190

CALCULATED PROPERTIES

• Acid pKa: 14.053607
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.14395745
• LogD (pH = 7.4): 0.3304739
• Log P: 0.39882386
• Molar Refractivity: 67.6712 cm^3
• Polarizability: 24.600145 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): -0.175

Product Information

• Purity: 95%