2-(1-bromobutyl)-1-methylimidazole

C8H13BrN2 — CID 175381237

IUPAC2-(1-bromobutyl)-1-methylimidazole
SMILESCCCC(Br)c1nccn1C
InChIInChI=1S/C8H13BrN2/c1-3-4-7(9)8-10-5-6-11(8)2/h5-7H,3-4H2,1-2H3
InChIKeyIPFASDJRWLQIAI-UHFFFAOYSA-N
MW217.11 g/mol
LogP2.66
Rot. Bonds3

About 2-(1-bromobutyl)-1-methylimidazole

2-(1-bromobutyl)-1-methylimidazole (PubChem CID 175381237) has the molecular formula C8H13BrN2 and a molecular weight of 217.11 g/mol. Its IUPAC name is 2-(1-bromobutyl)-1-methylimidazole.

Molecular Properties

Compound Name2-(1-bromobutyl)-1-methylimidazole
PubChem CID175381237
Molecular FormulaC8H13BrN2
Molecular Weight217.11 g/mol
Exact Mass216.03
IUPAC Name2-(1-bromobutyl)-1-methylimidazole
SMILESCCCC(Br)c1nccn1C
InChIInChI=1S/C8H13BrN2/c1-3-4-7(9)8-10-5-6-11(8)2/h5-7H,3-4H2,1-2H3
InChIKeyIPFASDJRWLQIAI-UHFFFAOYSA-N
XLogP2.66
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.11
LogP ≤ 52.66
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

1-(1-methylimidazol-2-yl)-2-propylpentan-1-ol
CID 115799892
2-(1-methylimidazol-2-yl)pentan-1-amine
CID 116834928
1-methyl-2-pentan-3-ylimidazole
CID 89261277
2-(2-bromopentyl)-1-methylimidazole
CID 63203989
2-decan-5-yl-1-methylimidazole
CID 135217087
1-(1-methylimidazol-2-yl)butane-1-sulfonic acid
CID 118491862
1-pentan-2-yl-2-propan-2-ylimidazole
CID 122705417
2-methyl-1-(1-methylimidazol-2-yl)-N-propylpentan-1-amine
CID 115860076
1-(1-methylimidazol-2-yl)propane-1-thiol
CID 174522847
1-methyl-2-nonan-3-ylimidazole
CID 138628571
2-methoxy-N-methyl-1-(1-methylimidazol-2-yl)pentan-1-amine
CID 116718762
N-[1-(1-methylimidazol-2-yl)ethyl]octan-4-amine
CID 103914355

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromobutyl)-1-methylimidazole?
The IUPAC name of 2-(1-bromobutyl)-1-methylimidazole (CID 175381237) is 2-(1-bromobutyl)-1-methylimidazole.
What is the SMILES notation for 2-(1-bromobutyl)-1-methylimidazole?
The canonical SMILES for 2-(1-bromobutyl)-1-methylimidazole is CCCC(Br)c1nccn1C.
What is the InChIKey of 2-(1-bromobutyl)-1-methylimidazole?
The InChIKey is IPFASDJRWLQIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2/c1-3-4-7(9)8-10-5-6-11(8)2/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-(1-bromobutyl)-1-methylimidazole?
2-(1-bromobutyl)-1-methylimidazole has a molecular weight of 217.11 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromobutyl)-1-methylimidazole is sourced from PubChem (CID 175381237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).