1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]imidazole

C13H14BrClN2O — CID 2922660

IUPAC1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]imidazole
SMILESCc1cc(Cl)c(OCCCn2ccnc2)c(Br)c1
InChIInChI=1S/C13H14BrClN2O/c1-10-7-11(14)13(12(15)8-10)18-6-2-4-17-5-3-16-9-17/h3,5,7-9H,2,4,6H2,1H3
InChIKeyLJJHRLTYUYANBU-UHFFFAOYSA-N
MW329.63 g/mol
LogP4.08
Rot. Bonds5

About 1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]imidazole

1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]imidazole (PubChem CID 2922660) has the molecular formula C13H14BrClN2O and a molecular weight of 329.63 g/mol. Its IUPAC name is 1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]imidazole.

Molecular Properties

Compound Name1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]imidazole
PubChem CID2922660
Molecular FormulaC13H14BrClN2O
Molecular Weight329.63 g/mol
Exact Mass328.00
IUPAC Name1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]imidazole
SMILESCc1cc(Cl)c(OCCCn2ccnc2)c(Br)c1
InChIInChI=1S/C13H14BrClN2O/c1-10-7-11(14)13(12(15)8-10)18-6-2-4-17-5-3-16-9-17/h3,5,7-9H,2,4,6H2,1H3
InChIKeyLJJHRLTYUYANBU-UHFFFAOYSA-N
XLogP4.08
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 ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-bromo-2-chlorophenoxy)ethyl]-1H-imidazole
CID 803458
1-[2-(2-bromo-4-chlorophenoxy)ethyl]-1H-imidazole
CID 803768
1-[4-(2-chloro-4-methylphenoxy)butyl]-1H-imidazole
CID 2851545
1-[3-(4-bromo-2-chlorophenoxy)propyl]-1H-imidazole
CID 2922808
1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]-1H-imidazole oxalate
CID 2924288
1-[3-(2-bromo-4-methylphenoxy)propyl]-1H-imidazole
CID 2922618
Cambridge id 7019794
CID 803867
1-[4-(2-chloro-6-methylphenoxy)butyl]-1H-imidazole
CID 2852738
1-[4-(4-Bromo-2-chloro-phenoxy)butyl]imidazole
CID 2923076
Cambridge id 7005775
CID 2922742
Cambridge id 7009417
CID 2923201
Cambridge id 7009928
CID 2923251

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]imidazole?
The IUPAC name of 1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]imidazole (CID 2922660) is 1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]imidazole.
What is the SMILES notation for 1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]imidazole?
The canonical SMILES for 1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]imidazole is Cc1cc(Cl)c(OCCCn2ccnc2)c(Br)c1.
What is the InChIKey of 1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]imidazole?
The InChIKey is LJJHRLTYUYANBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O/c1-10-7-11(14)13(12(15)8-10)18-6-2-4-17-5-3-16-9-17/h3,5,7-9H,2,4,6H2,1H3.
What are the key properties of 1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]imidazole?
1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]imidazole has a molecular weight of 329.63 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]imidazole is sourced from PubChem (CID 2922660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).