[1-(2-methylpropyl)-1H-imidazol-5-yl]methanamine dihydrochloride

• ChemBase ID: 143738
• Molecular Formular: C8H17Cl2N3
• Molecular Mass: 226.14668
• Monoisotopic Mass: 225.07995292
• SMILES: CC(C)Cn1cncc1CN.Cl.Cl
• Canonical SMILES: NCc1cncn1CC(C)C.Cl.Cl
• InChI: InChI=1S/C8H15N3.2ClH/c1-7(2)5-11-6-10-4-8(11)3-9;;/h4,6-7H,3,5,9H2,1-2H3;2*1H
• InChIKey: VBKXCEYWEHQXDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-methylpropyl)-1H-imidazol-5-yl]methanamine dihydrochloride
• IUPAC Traditional name: [3-(2-methylpropyl)imidazol-4-yl]methanamine dihydrochloride
• Synonyms: 1-(1-Isobutyl-1H-imidazol-5-yl)methanamine dihydrochloride

Database IDs

• MDL Number: MFCD09864333
• PubChem SID: 162237955
• PubChem CID: 47000718

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5890684
• LogD (pH = 7.4): -0.94808024
• Log P: 0.36852458
• Molar Refractivity: 46.0046 cm^3
• Polarizability: 17.792528 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H17Cl2N3

DETAILS

Sigma Aldrich - CBR00646

Other Notes
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Legal Information
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