2-bromo-4-[(4-methylphenoxy)methyl]-1-propan-2-ylimidazole

C14H17BrN2O — CID 117191965

IUPAC2-bromo-4-[(4-methylphenoxy)methyl]-1-propan-2-ylimidazole
SMILESCc1ccc(OCc2cn(C(C)C)c(Br)n2)cc1
InChIInChI=1S/C14H17BrN2O/c1-10(2)17-8-12(16-14(17)15)9-18-13-6-4-11(3)5-7-13/h4-8,10H,9H2,1-3H3
InChIKeyCPAGLZGDKSETMG-UHFFFAOYSA-N
MW309.21 g/mol
LogP4.11
Rot. Bonds4

About 2-bromo-4-[(4-methylphenoxy)methyl]-1-propan-2-ylimidazole

2-bromo-4-[(4-methylphenoxy)methyl]-1-propan-2-ylimidazole (PubChem CID 117191965) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 2-bromo-4-[(4-methylphenoxy)methyl]-1-propan-2-ylimidazole.

Molecular Properties

Compound Name2-bromo-4-[(4-methylphenoxy)methyl]-1-propan-2-ylimidazole
PubChem CID117191965
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name2-bromo-4-[(4-methylphenoxy)methyl]-1-propan-2-ylimidazole
SMILESCc1ccc(OCc2cn(C(C)C)c(Br)n2)cc1
InChIInChI=1S/C14H17BrN2O/c1-10(2)17-8-12(16-14(17)15)9-18-13-6-4-11(3)5-7-13/h4-8,10H,9H2,1-3H3
InChIKeyCPAGLZGDKSETMG-UHFFFAOYSA-N
XLogP4.11
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(4-methylphenoxy)methyl]-1-propan-2-ylimidazole?
The IUPAC name of 2-bromo-4-[(4-methylphenoxy)methyl]-1-propan-2-ylimidazole (CID 117191965) is 2-bromo-4-[(4-methylphenoxy)methyl]-1-propan-2-ylimidazole.
What is the SMILES notation for 2-bromo-4-[(4-methylphenoxy)methyl]-1-propan-2-ylimidazole?
The canonical SMILES for 2-bromo-4-[(4-methylphenoxy)methyl]-1-propan-2-ylimidazole is Cc1ccc(OCc2cn(C(C)C)c(Br)n2)cc1.
What is the InChIKey of 2-bromo-4-[(4-methylphenoxy)methyl]-1-propan-2-ylimidazole?
The InChIKey is CPAGLZGDKSETMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-10(2)17-8-12(16-14(17)15)9-18-13-6-4-11(3)5-7-13/h4-8,10H,9H2,1-3H3.
What are the key properties of 2-bromo-4-[(4-methylphenoxy)methyl]-1-propan-2-ylimidazole?
2-bromo-4-[(4-methylphenoxy)methyl]-1-propan-2-ylimidazole has a molecular weight of 309.21 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(4-methylphenoxy)methyl]-1-propan-2-ylimidazole is sourced from PubChem (CID 117191965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).