[(4-methyl-1H-imidazol-5-yl)methyl](propan-2-yl)amine dihydrochloride

• ChemBase ID: 55580
• Molecular Formular: C8H17Cl2N3
• Molecular Mass: 226.14668
• Monoisotopic Mass: 225.07995292
• SMILES: c1(c(nc[nH]1)C)CNC(C)C.Cl.Cl
• Canonical SMILES: CC(NCc1[nH]cnc1C)C.Cl.Cl
• InChI: InChI=1S/C8H15N3.2ClH/c1-6(2)9-4-8-7(3)10-5-11-8;;/h5-6,9H,4H2,1-3H3,(H,10,11);2*1H
• InChIKey: YGCKEVOPZGTMQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methyl-1H-imidazol-5-yl)methyl](propan-2-yl)amine dihydrochloride
• IUPAC Traditional name: isopropyl[(5-methyl-3H-imidazol-4-yl)methyl]amine dihydrochloride
• Synonyms: N-[(4-Methyl-1H-imidazol-5-yl)methyl]propan-2-amine dihydrochloride

Database IDs

• MDL Number: MFCD18071354
• PubChem SID: 162060343
• PubChem CID: 56773630

CALCULATED PROPERTIES

• Acid pKa: 14.060418
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.0687933
• LogD (pH = 7.4): -1.3220594
• Log P: 0.23787889
• Molar Refractivity: 45.8972 cm^3
• Polarizability: 17.797909 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false