3-[2-(1H-imidazol-1-yl)ethoxy]aniline dihydrochloride

• ChemBase ID: 259553
• Molecular Formular: C11H15Cl2N3O
• Molecular Mass: 276.1623
• Monoisotopic Mass: 275.05921748
• SMILES: n1cn(cc1)CCOc1cc(N)ccc1.Cl.Cl
• Canonical SMILES: Nc1cccc(c1)OCCn1cncc1.Cl.Cl
• InChI: InChI=1S/C11H13N3O.2ClH/c12-10-2-1-3-11(8-10)15-7-6-14-5-4-13-9-14;;/h1-5,8-9H,6-7,12H2;2*1H
• InChIKey: QWFJWXBSUTXRAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1H-imidazol-1-yl)ethoxy]aniline dihydrochloride
• IUPAC Traditional name: 3-[2-(imidazol-1-yl)ethoxy]aniline dihydrochloride
• Synonyms: 3-[2-(1H-imidazol-1-yl)ethoxy]aniline dihydrochloride

Database IDs

• MDL Number: MFCD11858087
• PubChem SID: 164315463
• PubChem CID: 42960572

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3523848
• LogD (pH = 7.4): 0.82710516
• Log P: 0.8935755
• Molar Refractivity: 59.1621 cm^3
• Polarizability: 22.154802 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.697

Product Information

• Purity: 95%