4-[2-(1H-imidazol-1-yl)ethoxy]aniline dihydrochloride

• ChemBase ID: 261867
• Molecular Formular: C11H15Cl2N3O
• Molecular Mass: 276.1623
• Monoisotopic Mass: 275.05921748
• SMILES: n1cn(cc1)CCOc1ccc(N)cc1.Cl.Cl
• Canonical SMILES: Nc1ccc(cc1)OCCn1cncc1.Cl.Cl
• InChI: InChI=1S/C11H13N3O.2ClH/c12-10-1-3-11(4-2-10)15-8-7-14-6-5-13-9-14;;/h1-6,9H,7-8,12H2;2*1H
• InChIKey: WQDKDGZLSOBSRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1H-imidazol-1-yl)ethoxy]aniline dihydrochloride
• IUPAC Traditional name: 4-[2-(imidazol-1-yl)ethoxy]aniline dihydrochloride
• Synonyms: 4-[2-(1H-imidazol-1-yl)ethoxy]aniline dihydrochloride

Database IDs

• MDL Number: MFCD12913014
• PubChem SID: 164317777
• PubChem CID: 45791920

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25377926
• LogD (pH = 7.4): 0.82567805
• Log P: 0.8935755
• Molar Refractivity: 59.1621 cm^3
• Polarizability: 22.15362 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 0.697

Product Information

• Purity: 95%