1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-amine dihydrochloride

• ChemBase ID: 19224
• Molecular Formular: C9H19Cl2N3
• Molecular Mass: 240.17326
• Monoisotopic Mass: 239.09560298
• SMILES: n1(cncc1)CC(C(C)(C)C)N.Cl.Cl
• Canonical SMILES: NC(C(C)(C)C)Cn1cncc1.Cl.Cl
• InChI: InChI=1S/C9H17N3.2ClH/c1-9(2,3)8(10)6-12-5-4-11-7-12;;/h4-5,7-8H,6,10H2,1-3H3;2*1H
• InChIKey: IBNJOMVWUURIJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-amine dihydrochloride
• IUPAC Traditional name: 1-(imidazol-1-yl)-3,3-dimethylbutan-2-amine dihydrochloride
• Synonyms: 1-(1H-Imidazol-1-yl)-3,3-dimethylbutan-2-amine dihydrochloride; 1-Imidazol-1-ylmethyl-2,2-dimethyl-propylamine dihydrochloride

Database IDs

• MDL Number: MFCD08741489
• PubChem SID: 160982531
• PubChem CID: 45075205

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5734355
• LogD (pH = 7.4): -1.3550876
• Log P: 0.9635391
• Molar Refractivity: 49.6718 cm^3
• Polarizability: 19.639923 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

Product Information

• Empirical Formula (Hill Notation): C9H19Cl2N3

DETAILS

Sigma Aldrich - CBR00966

Other Notes
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Legal Information
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