4-phenyl-1-(prop-2-en-1-yl)-1H-imidazol-5-amine

• ChemBase ID: 266659
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: c1(c(ncn1CC=C)c1ccccc1)N
• Canonical SMILES: C=CCn1cnc(c1N)c1ccccc1
• InChI: InChI=1S/C12H13N3/c1-2-8-15-9-14-11(12(15)13)10-6-4-3-5-7-10/h2-7,9H,1,8,13H2
• InChIKey: SQQMAZMNVKXFHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-(prop-2-en-1-yl)-1H-imidazol-5-amine
• IUPAC Traditional name: 5-phenyl-3-(prop-2-en-1-yl)imidazol-4-amine
• Synonyms: 4-phenyl-1-(prop-2-en-1-yl)-1H-imidazol-5-amine

Database IDs

• MDL Number: MFCD16040022
• PubChem SID: 164322569
• PubChem CID: 47002778

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1376115
• LogD (pH = 7.4): 1.9331114
• Log P: 2.1031425
• Molar Refractivity: 61.7901 cm^3
• Polarizability: 24.58396 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 2.574

Product Information

• Purity: 95%