2-[2-(1H-imidazol-1-yl)ethoxy]aniline

• ChemBase ID: 262719
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: n1cn(cc1)CCOc1c(N)cccc1
• Canonical SMILES: Nc1ccccc1OCCn1cncc1
• InChI: InChI=1S/C11H13N3O/c12-10-3-1-2-4-11(10)15-8-7-14-6-5-13-9-14/h1-6,9H,7-8,12H2
• InChIKey: QBIICVXQZMZRTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-imidazol-1-yl)ethoxy]aniline
• IUPAC Traditional name: 2-[2-(imidazol-1-yl)ethoxy]aniline
• Synonyms: 2-[2-(1H-imidazol-1-yl)ethoxy]aniline

Database IDs

• MDL Number: MFCD11652479
• PubChem SID: 164318629
• PubChem CID: 43365676

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33721313
• LogD (pH = 7.4): 0.82690614
• Log P: 0.8935755
• Molar Refractivity: 59.1621 cm^3
• Polarizability: 22.155745 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.877

Product Information

• Purity: 95%