2-[2-[2-bromo-4-(chloromethyl)phenoxy]ethyl]-1-methylimidazole

C13H14BrClN2O — CID 114528456

IUPAC2-[2-[2-bromo-4-(chloromethyl)phenoxy]ethyl]-1-methylimidazole
SMILESCn1ccnc1CCOc1ccc(CCl)cc1Br
InChIInChI=1S/C13H14BrClN2O/c1-17-6-5-16-13(17)4-7-18-12-3-2-10(9-15)8-11(12)14/h2-3,5-6,8H,4,7,9H2,1H3
InChIKeyQBFBQSQQMJVDCI-UHFFFAOYSA-N
MW329.63 g/mol
LogP3.54
Rot. Bonds5

About 2-[2-[2-bromo-4-(chloromethyl)phenoxy]ethyl]-1-methylimidazole

2-[2-[2-bromo-4-(chloromethyl)phenoxy]ethyl]-1-methylimidazole (PubChem CID 114528456) has the molecular formula C13H14BrClN2O and a molecular weight of 329.63 g/mol. Its IUPAC name is 2-[2-[2-bromo-4-(chloromethyl)phenoxy]ethyl]-1-methylimidazole.

Molecular Properties

Compound Name2-[2-[2-bromo-4-(chloromethyl)phenoxy]ethyl]-1-methylimidazole
PubChem CID114528456
Molecular FormulaC13H14BrClN2O
Molecular Weight329.63 g/mol
Exact Mass328.00
IUPAC Name2-[2-[2-bromo-4-(chloromethyl)phenoxy]ethyl]-1-methylimidazole
SMILESCn1ccnc1CCOc1ccc(CCl)cc1Br
InChIInChI=1S/C13H14BrClN2O/c1-17-6-5-16-13(17)4-7-18-12-3-2-10(9-15)8-11(12)14/h2-3,5-6,8H,4,7,9H2,1H3
InChIKeyQBFBQSQQMJVDCI-UHFFFAOYSA-N
XLogP3.54
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.63
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-bromo-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 114527207
[3-chloro-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methanol
CID 114528359
2-[2-[2-(chloromethyl)phenoxy]ethyl]-1-methylimidazole
CID 114528413
2-[2-[2-bromo-4-(chloromethyl)phenoxy]ethyl]pyridine
CID 55148109
2-[2-[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]ethyl]-1-methylimidazole
CID 114528447
2-[2-[4-(bromomethyl)-2-chloro-6-methoxyphenoxy]ethyl]-1-methylimidazole
CID 114528422
5-bromo-2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride
CID 114527415
2-[(3-bromo-4-chlorophenyl)methyl]-1-methylimidazole
CID 82561964
[5-chloro-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methanol
CID 114528338
2-[5-chloro-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]ethanamine
CID 114530890
1-[5-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]propan-2-amine
CID 114530902
2,3-dimethyl-4-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride
CID 114527399

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-bromo-4-(chloromethyl)phenoxy]ethyl]-1-methylimidazole?
The IUPAC name of 2-[2-[2-bromo-4-(chloromethyl)phenoxy]ethyl]-1-methylimidazole (CID 114528456) is 2-[2-[2-bromo-4-(chloromethyl)phenoxy]ethyl]-1-methylimidazole.
What is the SMILES notation for 2-[2-[2-bromo-4-(chloromethyl)phenoxy]ethyl]-1-methylimidazole?
The canonical SMILES for 2-[2-[2-bromo-4-(chloromethyl)phenoxy]ethyl]-1-methylimidazole is Cn1ccnc1CCOc1ccc(CCl)cc1Br.
What is the InChIKey of 2-[2-[2-bromo-4-(chloromethyl)phenoxy]ethyl]-1-methylimidazole?
The InChIKey is QBFBQSQQMJVDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O/c1-17-6-5-16-13(17)4-7-18-12-3-2-10(9-15)8-11(12)14/h2-3,5-6,8H,4,7,9H2,1H3.
What are the key properties of 2-[2-[2-bromo-4-(chloromethyl)phenoxy]ethyl]-1-methylimidazole?
2-[2-[2-bromo-4-(chloromethyl)phenoxy]ethyl]-1-methylimidazole has a molecular weight of 329.63 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-bromo-4-(chloromethyl)phenoxy]ethyl]-1-methylimidazole is sourced from PubChem (CID 114528456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).