2-(2-phenyl-1H-imidazol-1-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 15568
• Molecular Formular: C11H15Cl2N3
• Molecular Mass: 260.1629
• Monoisotopic Mass: 259.06430286
• SMILES: c1nc(n(c1)CCN)c1ccccc1.Cl.Cl
• Canonical SMILES: NCCn1ccnc1c1ccccc1.Cl.Cl
• InChI: InChI=1S/C11H13N3.2ClH/c12-6-8-14-9-7-13-11(14)10-4-2-1-3-5-10;;/h1-5,7,9H,6,8,12H2;2*1H
• InChIKey: SCSNUZUSLIIBFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenyl-1H-imidazol-1-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(2-phenylimidazol-1-yl)ethanamine dihydrochloride
• Synonyms: [2-(2-Phenyl-1H-imidazol-1-yl)ethyl]amine dihydrochloride

Database IDs

• MDL Number: MFCD06801195
• PubChem SID: 160978875
• PubChem CID: 45074974

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2879663
• LogD (pH = 7.4): -0.9301265
• Log P: 1.3062383
• Molar Refractivity: 66.9609 cm^3
• Polarizability: 22.574602 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false