3-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}aniline dihydrochloride

• ChemBase ID: 55043
• Molecular Formular: C13H19Cl2N3
• Molecular Mass: 288.21606
• Monoisotopic Mass: 287.09560298
• SMILES: n1(c(ncc1)C(C)C)Cc1cc(N)ccc1.Cl.Cl
• Canonical SMILES: Nc1cccc(c1)Cn1ccnc1C(C)C.Cl.Cl
• InChI: InChI=1S/C13H17N3.2ClH/c1-10(2)13-15-6-7-16(13)9-11-4-3-5-12(14)8-11;;/h3-8,10H,9,14H2,1-2H3;2*1H
• InChIKey: ASCMEIMDCMKACT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}aniline dihydrochloride
• IUPAC Traditional name: 3-[(2-isopropylimidazol-1-yl)methyl]aniline dihydrochloride
• Synonyms: (3-((2-Isopropyl-1H-imidazol-1-yl)methyl)phenyl)amine dihydrochloride; {3-[(2-Isopropyl-1H-imidazol-1-yl)methyl]-phenyl}amine dihydrochloride

Database IDs

• CAS Number: 1211449-75-0
• MDL Number: MFCD18205897
• PubChem SID: 162059806
• PubChem CID: 46786216

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3449796
• LogD (pH = 7.4): 2.192368
• Log P: 2.340586
• Molar Refractivity: 66.8646 cm^3
• Polarizability: 25.09444 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

• Purity: 95+%