(1-butyl-1H-imidazol-2-yl)methanamine dihydrochloride

• ChemBase ID: 55655
• Molecular Formular: C8H17Cl2N3
• Molecular Mass: 226.14668
• Monoisotopic Mass: 225.07995292
• SMILES: c1(n(ccn1)CCCC)CN.Cl.Cl
• Canonical SMILES: CCCCn1ccnc1CN.Cl.Cl
• InChI: InChI=1S/C8H15N3.2ClH/c1-2-3-5-11-6-4-10-8(11)7-9;;/h4,6H,2-3,5,7,9H2,1H3;2*1H
• InChIKey: BQDCCHLBKGOTCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-butyl-1H-imidazol-2-yl)methanamine dihydrochloride
• IUPAC Traditional name: (1-butylimidazol-2-yl)methanamine dihydrochloride
• Synonyms: [(1-Butyl-1H-imidazol-2-yl)methyl]amine dihydrochloride

Database IDs

• MDL Number: MFCD08704459
• PubChem SID: 162060418
• PubChem CID: 56773681

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8348027
• LogD (pH = 7.4): -0.18948303
• Log P: 0.60128576
• Molar Refractivity: 45.5835 cm^3
• Polarizability: 17.79339 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false