(1H-imidazol-2-ylmethyl)(propan-2-yl)amine dihydrochloride

• ChemBase ID: 55575
• Molecular Formular: C7H15Cl2N3
• Molecular Mass: 212.1201
• Monoisotopic Mass: 211.06430286
• SMILES: n1c([nH]cc1)CNC(C)C.Cl.Cl
• Canonical SMILES: CC(NCc1ncc[nH]1)C.Cl.Cl
• InChI: InChI=1S/C7H13N3.2ClH/c1-6(2)10-5-7-8-3-4-9-7;;/h3-4,6,10H,5H2,1-2H3,(H,8,9);2*1H
• InChIKey: MJYLYLKRUCDQPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-imidazol-2-ylmethyl)(propan-2-yl)amine dihydrochloride
• IUPAC Traditional name: (1H-imidazol-2-ylmethyl)(isopropyl)amine dihydrochloride
• Synonyms: N-(1H-Imidazol-2-ylmethyl)propan-2-amine dihydrochloride

Database IDs

• MDL Number: MFCD18071291
• PubChem SID: 162060338
• PubChem CID: 56773626

CALCULATED PROPERTIES

• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.62342
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.144757
• LogD (pH = 7.4): -0.52216405
• Log P: 0.25967404
• Molar Refractivity: 40.7552 cm^3
• Polarizability: 16.032072 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false