2-[2-(propan-2-yl)-1H-imidazol-1-yl]ethan-1-amine dihydrochloride

• ChemBase ID: 259244
• Molecular Formular: C8H17Cl2N3
• Molecular Mass: 226.14668
• Monoisotopic Mass: 225.07995292
• SMILES: c1(n(ccn1)CCN)C(C)C.Cl.Cl
• Canonical SMILES: NCCn1ccnc1C(C)C.Cl.Cl
• InChI: InChI=1S/C8H15N3.2ClH/c1-7(2)8-10-4-6-11(8)5-3-9;;/h4,6-7H,3,5,9H2,1-2H3;2*1H
• InChIKey: AQZYCAGFXOAHIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(2-isopropylimidazol-1-yl)ethanamine dihydrochloride
• Synonyms: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]ethan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD08668228
• PubChem SID: 164315154
• PubChem CID: 42951960

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.323932
• LogD (pH = 7.4): -1.7217418
• Log P: 0.6480549
• Molar Refractivity: 45.5014 cm^3
• Polarizability: 17.716543 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 0.431

Product Information

• Purity: 95%