2-(4-bromo-2,2-dimethylpentyl)-1-ethylimidazole

C12H21BrN2 — CID 79762188

IUPAC2-(4-bromo-2,2-dimethylpentyl)-1-ethylimidazole
SMILESCCn1ccnc1CC(C)(C)CC(C)Br
InChIInChI=1S/C12H21BrN2/c1-5-15-7-6-14-11(15)9-12(3,4)8-10(2)13/h6-7,10H,5,8-9H2,1-4H3
InChIKeyXATYZGZSGMUAGX-UHFFFAOYSA-N
MW273.22 g/mol
LogP3.65
Rot. Bonds5

About 2-(4-bromo-2,2-dimethylpentyl)-1-ethylimidazole

2-(4-bromo-2,2-dimethylpentyl)-1-ethylimidazole (PubChem CID 79762188) has the molecular formula C12H21BrN2 and a molecular weight of 273.22 g/mol. Its IUPAC name is 2-(4-bromo-2,2-dimethylpentyl)-1-ethylimidazole.

Molecular Properties

Compound Name2-(4-bromo-2,2-dimethylpentyl)-1-ethylimidazole
PubChem CID79762188
Molecular FormulaC12H21BrN2
Molecular Weight273.22 g/mol
Exact Mass272.09
IUPAC Name2-(4-bromo-2,2-dimethylpentyl)-1-ethylimidazole
SMILESCCn1ccnc1CC(C)(C)CC(C)Br
InChIInChI=1S/C12H21BrN2/c1-5-15-7-6-14-11(15)9-12(3,4)8-10(2)13/h6-7,10H,5,8-9H2,1-4H3
InChIKeyXATYZGZSGMUAGX-UHFFFAOYSA-N
XLogP3.65
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 53.65
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-(4-bromo-2,2-dimethylpentyl)-1-propylimidazole
CID 79762064
2-(4-bromo-2,2-dimethylpentyl)-1-methylimidazole
CID 79762189
2-(3-bromobutyl)-1-ethylimidazole
CID 64509820
2-(1-bromoethyl)-1-ethylimidazole
CID 71635251
(2R)-1-(1-ethylimidazol-2-yl)propan-2-amine
CID 92763393
1-(1-ethylimidazol-2-yl)-N,3,3-trimethylpentan-2-amine
CID 105009154
1-(1-ethylimidazol-2-yl)-3-methylpentan-2-ol
CID 79744876
1-ethyl-2-(iodomethyl)imidazole
CID 64786618
2-(2-bromophenyl)-1-(1-ethylimidazol-2-yl)propan-2-ol
CID 79744762
1-(1-ethylimidazol-2-yl)-2-(4-ethylphenyl)propan-2-ol
CID 79744037
1-(1-ethylimidazol-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol
CID 103312573
2-[1-(1-ethylimidazol-2-yl)-2-methylpropan-2-yl]-5-methylcyclohexan-1-ol
CID 79762058

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,2-dimethylpentyl)-1-ethylimidazole?
The IUPAC name of 2-(4-bromo-2,2-dimethylpentyl)-1-ethylimidazole (CID 79762188) is 2-(4-bromo-2,2-dimethylpentyl)-1-ethylimidazole.
What is the SMILES notation for 2-(4-bromo-2,2-dimethylpentyl)-1-ethylimidazole?
The canonical SMILES for 2-(4-bromo-2,2-dimethylpentyl)-1-ethylimidazole is CCn1ccnc1CC(C)(C)CC(C)Br.
What is the InChIKey of 2-(4-bromo-2,2-dimethylpentyl)-1-ethylimidazole?
The InChIKey is XATYZGZSGMUAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2/c1-5-15-7-6-14-11(15)9-12(3,4)8-10(2)13/h6-7,10H,5,8-9H2,1-4H3.
What are the key properties of 2-(4-bromo-2,2-dimethylpentyl)-1-ethylimidazole?
2-(4-bromo-2,2-dimethylpentyl)-1-ethylimidazole has a molecular weight of 273.22 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,2-dimethylpentyl)-1-ethylimidazole is sourced from PubChem (CID 79762188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).