71215-95-7
C₆H₁₀Cl₂N₂·181.060 g/mol·CID 117084
IUPAC: 1-(2-chloroethyl)-2-methylimidazole;hydrochloride
Also known as: 2-Methyl-1-(2-chloroethyl)imidazole, hydrochloride, DTXSID0072304, 1H-Imidazole, 1-(2-chloroethyl)-2-methyl-, monohydrochloride, 1H-Imidazole, 1-(2-chloroethyl)-2-methyl-, hydrochloride (1:1), RefChem:79761 (+13 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
181.060g/mol
Exact Mass
180.022104Da
Monoisotopic Mass
180.022104Da
XLogP
—
Polar Surface Area
17.8Ų
Complexity
87
Formal Charge
0
H-Bond Donors
1
H-Bond Acceptors
1
Rotatable Bonds
2
Heavy Atoms
10
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 181.1 g/mol
MW ≤ 500
? —
LogP ≤ 5
✓ 1
H-bond donors ≤ 5
✓ 1
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
GHS Hazard Classification
Warning
Hazards
H302Harmful if swallowedH315Causes skin irritationH319Causes serious eye irritationH335May cause respiratory irritation
Source: PubChem GHS Classification. Always consult the SDS for handling.
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C6H9ClN2.ClH/c1-6-8-3-5-9(6)4-2-7;/h3,5H,2,4H2,1H3;1H
Isomers8 compounds with formula C₆H₁₀Cl₂N₂
benzene-1,4-diamine;dihydrochloride
CID 12205 · 181.1 g/mol
benzene-1,2-diamine;dihydrochloride
CID 11990 · 181.1 g/mol
benzene-1,3-diamine;dihydrochloride
CID 10941 · 181.1 g/mol
pyridin-4-ylmethanamine;dihydrochloride
CID 12238841 · 181.1 g/mol
pyridin-3-ylmethanamine;dihydrochloride
CID 31017 · 181.1 g/mol
4-(chloromethyl)-2,5-dimethyl-1H-imidazole;hydrochloride
CID 12647304 · 181.1 g/mol
5-(chloromethyl)-1-ethylimidazole;hydrochloride
CID 22938740 · 181.1 g/mol
2-(chloromethyl)-1-ethylimidazole;hydrochloride
CID 47003216 · 181.1 g/mol