4-[(1-methyl-1H-imidazol-2-yl)methoxy]aniline

• ChemBase ID: 259506
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: c1(n(ccn1)C)COc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)OCc1nccn1C
• InChI: InChI=1S/C11H13N3O/c1-14-7-6-13-11(14)8-15-10-4-2-9(12)3-5-10/h2-7H,8,12H2,1H3
• InChIKey: ZDKSIKJGUOTJJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-methyl-1H-imidazol-2-yl)methoxy]aniline
• IUPAC Traditional name: 4-[(1-methylimidazol-2-yl)methoxy]aniline
• Synonyms: 4-[(1-methyl-1H-imidazol-2-yl)methoxy]aniline

Database IDs

• MDL Number: MFCD11858075
• PubChem SID: 164315416
• PubChem CID: 39201202

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38852662
• LogD (pH = 7.4): 0.8787034
• Log P: 0.8894942
• Molar Refractivity: 59.0127 cm^3
• Polarizability: 22.15014 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.617

Product Information

• Purity: 95%