2-(1H-imidazol-1-yl)-1-phenylethan-1-amine dihydrochloride

• ChemBase ID: 76403
• Molecular Formular: C11H15Cl2N3
• Molecular Mass: 260.1629
• Monoisotopic Mass: 259.06430286
• SMILES: n1(cncc1)CC(c1ccccc1)N.Cl.Cl
• Canonical SMILES: NC(c1ccccc1)Cn1cncc1.Cl.Cl
• InChI: InChI=1S/C11H13N3.2ClH/c12-11(8-14-7-6-13-9-14)10-4-2-1-3-5-10;;/h1-7,9,11H,8,12H2;2*1H
• InChIKey: ONLIUHLROTWPLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)-1-phenylethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(imidazol-1-yl)-1-phenylethanamine dihydrochloride
• Synonyms: 2-imidazol-1-yl-1-phenyl-ethylamine dihydrochloride

Database IDs

• MDL Number: MFCD04117728
• PubChem SID: 162041308
• PubChem CID: 17998847

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.396585
• LogD (pH = 7.4): -0.7043887
• Log P: 1.0657083
• Molar Refractivity: 56.1421 cm^3
• Polarizability: 21.877298 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true