2-{[2-(propan-2-yl)phenoxy]methyl}-4,5-dihydro-1H-imidazole

• ChemBase ID: 798288
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: N1C(=NCC1)COc1c(cccc1)C(C)C
• Canonical SMILES: CC(c1ccccc1OCC1=NCCN1)C
• InChI: InChI=1S/C13H18N2O/c1-10(2)11-5-3-4-6-12(11)16-9-13-14-7-8-15-13/h3-6,10H,7-9H2,1-2H3,(H,14,15)
• InChIKey: GFYSWQDCHLWRMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(propan-2-yl)phenoxy]methyl}-4,5-dihydro-1H-imidazole
• IUPAC Traditional name: fenoxazolina
• Synonyms: 2-(2-isopropylphenoxymethyl)-2-imidazoline

Database IDs

• CAS Number: 4846-91-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26504132
• LogD (pH = 7.4): 0.37308365
• Log P: 2.1312132
• Molar Refractivity: 64.5003 cm^3
• Polarizability: 24.95309 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 93%; 97%; 98%