2-[2-bromo-2-(2,3,4-trimethoxyphenyl)ethyl]-1H-imidazole

C14H17BrN2O3 — CID 61095780

IUPAC2-[2-bromo-2-(2,3,4-trimethoxyphenyl)ethyl]-1H-imidazole
SMILESCOc1ccc(C(Br)Cc2ncc[nH]2)c(OC)c1OC
InChIInChI=1S/C14H17BrN2O3/c1-18-11-5-4-9(13(19-2)14(11)20-3)10(15)8-12-16-6-7-17-12/h4-7,10H,8H2,1-3H3,(H,16,17)
InChIKeyJYWQLPMPJQSKOG-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.11
Rot. Bonds6

About 2-[2-bromo-2-(2,3,4-trimethoxyphenyl)ethyl]-1H-imidazole

2-[2-bromo-2-(2,3,4-trimethoxyphenyl)ethyl]-1H-imidazole (PubChem CID 61095780) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 2-[2-bromo-2-(2,3,4-trimethoxyphenyl)ethyl]-1H-imidazole.

Molecular Properties

Compound Name2-[2-bromo-2-(2,3,4-trimethoxyphenyl)ethyl]-1H-imidazole
PubChem CID61095780
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name2-[2-bromo-2-(2,3,4-trimethoxyphenyl)ethyl]-1H-imidazole
SMILESCOc1ccc(C(Br)Cc2ncc[nH]2)c(OC)c1OC
InChIInChI=1S/C14H17BrN2O3/c1-18-11-5-4-9(13(19-2)14(11)20-3)10(15)8-12-16-6-7-17-12/h4-7,10H,8H2,1-3H3,(H,16,17)
InChIKeyJYWQLPMPJQSKOG-UHFFFAOYSA-N
XLogP3.11
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-imidazol-2-yl)-1-(2,3,4-trimethoxyphenyl)ethanamine
CID 43635853
2-[2-bromo-2-(3-bromo-4-methoxyphenyl)ethyl]-1H-imidazole
CID 61095982
1-(dibromomethyl)-2,3,4-trimethoxybenzene
CID 87568528
2-[2-bromo-2-(2-bromo-4-chlorophenyl)ethyl]-1H-imidazole
CID 107991767
1-(1-bromo-3,3-dimethylbutyl)-2,3,4-trimethoxybenzene
CID 61096002
1-(1-bromoethyl)-2,3,4-trimethoxybenzene
CID 61096403
2-[2-bromo-2-(4-methylphenyl)ethyl]-1H-imidazole
CID 61096176
(2R)-2-amino-2-(2,3,4-trimethoxyphenyl)ethanol
CID 42579797
2-[2-chloro-2-(3-fluoro-4-methoxyphenyl)ethyl]-1H-imidazole
CID 62920751
2-[2-bromo-2-(5-chloro-2-fluorophenyl)ethyl]-1H-imidazole
CID 61098179
2-[2-bromo-2-(3,4-dimethylphenyl)ethyl]-1H-imidazole
CID 61096174
2-[2-bromo-3-(3-methoxyphenyl)propyl]-1H-imidazole
CID 61097381

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(2,3,4-trimethoxyphenyl)ethyl]-1H-imidazole?
The IUPAC name of 2-[2-bromo-2-(2,3,4-trimethoxyphenyl)ethyl]-1H-imidazole (CID 61095780) is 2-[2-bromo-2-(2,3,4-trimethoxyphenyl)ethyl]-1H-imidazole.
What is the SMILES notation for 2-[2-bromo-2-(2,3,4-trimethoxyphenyl)ethyl]-1H-imidazole?
The canonical SMILES for 2-[2-bromo-2-(2,3,4-trimethoxyphenyl)ethyl]-1H-imidazole is COc1ccc(C(Br)Cc2ncc[nH]2)c(OC)c1OC.
What is the InChIKey of 2-[2-bromo-2-(2,3,4-trimethoxyphenyl)ethyl]-1H-imidazole?
The InChIKey is JYWQLPMPJQSKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-18-11-5-4-9(13(19-2)14(11)20-3)10(15)8-12-16-6-7-17-12/h4-7,10H,8H2,1-3H3,(H,16,17).
What are the key properties of 2-[2-bromo-2-(2,3,4-trimethoxyphenyl)ethyl]-1H-imidazole?
2-[2-bromo-2-(2,3,4-trimethoxyphenyl)ethyl]-1H-imidazole has a molecular weight of 341.21 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-2-(2,3,4-trimethoxyphenyl)ethyl]-1H-imidazole is sourced from PubChem (CID 61095780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).