1-[2-(bromomethyl)butyl]imidazole

C8H13BrN2 — CID 64995115

IUPAC1-[2-(bromomethyl)butyl]imidazole
SMILESCCC(CBr)Cn1ccnc1
InChIInChI=1S/C8H13BrN2/c1-2-8(5-9)6-11-4-3-10-7-11/h3-4,7-8H,2,5-6H2,1H3
InChIKeyVTUGJTNKLVDIRE-UHFFFAOYSA-N
MW217.11 g/mol
LogP2.30
Rot. Bonds4

About 1-[2-(bromomethyl)butyl]imidazole

1-[2-(bromomethyl)butyl]imidazole (PubChem CID 64995115) has the molecular formula C8H13BrN2 and a molecular weight of 217.11 g/mol. Its IUPAC name is 1-[2-(bromomethyl)butyl]imidazole.

Molecular Properties

Compound Name1-[2-(bromomethyl)butyl]imidazole
PubChem CID64995115
Molecular FormulaC8H13BrN2
Molecular Weight217.11 g/mol
Exact Mass216.03
IUPAC Name1-[2-(bromomethyl)butyl]imidazole
SMILESCCC(CBr)Cn1ccnc1
InChIInChI=1S/C8H13BrN2/c1-2-8(5-9)6-11-4-3-10-7-11/h3-4,7-8H,2,5-6H2,1H3
InChIKeyVTUGJTNKLVDIRE-UHFFFAOYSA-N
XLogP2.30
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.11
LogP ≤ 52.30
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-(2-ethyltridecyl)imidazole;hydrochloride
CID 175493455
1-(2-methylbutyl)imidazole
CID 59161437
1-(2,3-dibromopropyl)imidazole
CID 71367477
1-(2,3-dimethylpentyl)imidazole
CID 91321632
1-(2-ethyl-3-methylbutyl)imidazole
CID 170019524
1-imidazol-1-yl-N-methylbutan-2-amine
CID 62039095
(2R)-2-(imidazol-1-ylmethyl)hexan-1-ol
CID 134251043
2-bromo-N-(1-imidazol-1-ylbutan-2-yl)acetamide
CID 82110009
1-[2-(imidazol-1-ylmethyl)-4-methylpentyl]pyrazole
CID 57138453
1-(2-nitrobutyl)imidazole
CID 4916532
1-[2-(imidazol-1-ylmethyl)hexyl]pyrazole
CID 57057005
1-(2,2-dimethoxyethyl)imidazole
CID 12922722

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)butyl]imidazole?
The IUPAC name of 1-[2-(bromomethyl)butyl]imidazole (CID 64995115) is 1-[2-(bromomethyl)butyl]imidazole.
What is the SMILES notation for 1-[2-(bromomethyl)butyl]imidazole?
The canonical SMILES for 1-[2-(bromomethyl)butyl]imidazole is CCC(CBr)Cn1ccnc1.
What is the InChIKey of 1-[2-(bromomethyl)butyl]imidazole?
The InChIKey is VTUGJTNKLVDIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2/c1-2-8(5-9)6-11-4-3-10-7-11/h3-4,7-8H,2,5-6H2,1H3.
What are the key properties of 1-[2-(bromomethyl)butyl]imidazole?
1-[2-(bromomethyl)butyl]imidazole has a molecular weight of 217.11 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)butyl]imidazole is sourced from PubChem (CID 64995115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).