2-(2-cyclopropylphenoxymethyl)-4,5-dihydro-1H-imidazole

• ChemBase ID: 126608
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: O(c1c(cccc1)C1CC1)CC1=NCCN1
• Canonical SMILES: C1CN=C(N1)COc1ccccc1C1CC1
• InChI: InChI=1S/C13H16N2O/c1-2-4-12(11(3-1)10-5-6-10)16-9-13-14-7-8-15-13/h1-4,10H,5-9H2,(H,14,15)
• InChIKey: YAORIDZYZDUZCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-cyclopropylphenoxymethyl)-4,5-dihydro-1H-imidazole
• IUPAC Traditional name: cirazoline
• Synonyms: Cirazoline

Database IDs

• CAS Number: 59939-16-1
• PubChem SID: 162220938
• PubChem CID: 2765
• CHEMBL: 13852
• Chemspider ID: 2663
• IUPHAR ligand ID: 515
• MeSH Name: cirazoline
• Wikipedia Title: Cirazoline

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.30270663
• LogD (pH = 7.4): 1.2212936
• Log P: 1.6674871
• Molar Refractivity: 62.6981 cm^3
• Polarizability: 24.221481 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true