2-(1-chloroethyl)-1-propan-2-ylimidazole

C8H13ClN2 — CID 71632944

IUPAC2-(1-chloroethyl)-1-propan-2-ylimidazole
SMILESCC(Cl)c1nccn1C(C)C
InChIInChI=1S/C8H13ClN2/c1-6(2)11-5-4-10-8(11)7(3)9/h4-7H,1-3H3
InChIKeyVHNFHWBQAVKTRO-UHFFFAOYSA-N
MW172.66 g/mol
LogP2.76
Rot. Bonds2

About 2-(1-chloroethyl)-1-propan-2-ylimidazole

2-(1-chloroethyl)-1-propan-2-ylimidazole (PubChem CID 71632944) has the molecular formula C8H13ClN2 and a molecular weight of 172.66 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-propan-2-ylimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-propan-2-ylimidazole
PubChem CID71632944
Molecular FormulaC8H13ClN2
Molecular Weight172.66 g/mol
Exact Mass172.08
IUPAC Name2-(1-chloroethyl)-1-propan-2-ylimidazole
SMILESCC(Cl)c1nccn1C(C)C
InChIInChI=1S/C8H13ClN2/c1-6(2)11-5-4-10-8(11)7(3)9/h4-7H,1-3H3
InChIKeyVHNFHWBQAVKTRO-UHFFFAOYSA-N
XLogP2.76
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.66
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-dodecan-2-yl-1-propan-2-ylimidazole
CID 69408274
phenyl-(1-propan-2-ylimidazol-2-yl)methanol
CID 83392922
2-[(1R)-1-chloroethyl]-1-cyclopropylimidazole
CID 97175253
N-cyclopropyl-1-(1-propan-2-ylimidazol-2-yl)ethanesulfonamide
CID 71632952
(1R)-N-propan-2-yl-1-(1-propan-2-ylimidazol-2-yl)ethanesulfonamide
CID 97175126
2-heptacosan-9-yl-1-propan-2-ylimidazole
CID 69405884
1,2-di(propan-2-yl)imidazole;1,4-di(propan-2-yl)imidazole
CID 163475933
1-propan-2-yl-2-tridecan-3-ylimidazole
CID 69408158
ethyl 2-amino-2-(1-propan-2-ylimidazol-2-yl)acetate
CID 83439070
1-butan-2-yl-2-propan-2-ylimidazole
CID 122705380
2-phenyl-1-propan-2-ylimidazole
CID 12997870
(1R)-1-(1-methylimidazol-2-yl)ethanamine
CID 42220137

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-propan-2-ylimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-propan-2-ylimidazole (CID 71632944) is 2-(1-chloroethyl)-1-propan-2-ylimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-propan-2-ylimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-propan-2-ylimidazole is CC(Cl)c1nccn1C(C)C.
What is the InChIKey of 2-(1-chloroethyl)-1-propan-2-ylimidazole?
The InChIKey is VHNFHWBQAVKTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2/c1-6(2)11-5-4-10-8(11)7(3)9/h4-7H,1-3H3.
What are the key properties of 2-(1-chloroethyl)-1-propan-2-ylimidazole?
2-(1-chloroethyl)-1-propan-2-ylimidazole has a molecular weight of 172.66 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-propan-2-ylimidazole is sourced from PubChem (CID 71632944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).