5-[(2-bromophenyl)methyl]-1H-imidazole;5-[(2,6-diethylphenyl)methyl]-1H-imidazole

C24H27BrN4 — CID 158163611

IUPAC5-[(2-bromophenyl)methyl]-1H-imidazole;5-[(2,6-diethylphenyl)methyl]-1H-imidazole
SMILESBrc1ccccc1Cc1cnc[nH]1.CCc1cccc(CC)c1Cc1cnc[nH]1
InChIInChI=1S/C14H18N2.C10H9BrN2/c1-3-11-6-5-7-12(4-2)14(11)8-13-9-15-10-16-13;11-10-4-2-1-3-8(10)5-9-6-12-7-13-9/h5-7,9-10H,3-4,8H2,1-2H3,(H,15,16);1-4,6-7H,5H2,(H,12,13)
InChIKeyFWONBFGAOPVJDX-UHFFFAOYSA-N
MW451.41 g/mol
LogP5.89
Rot. Bonds6

About 5-[(2-bromophenyl)methyl]-1H-imidazole;5-[(2,6-diethylphenyl)methyl]-1H-imidazole

5-[(2-bromophenyl)methyl]-1H-imidazole;5-[(2,6-diethylphenyl)methyl]-1H-imidazole (PubChem CID 158163611) has the molecular formula C24H27BrN4 and a molecular weight of 451.41 g/mol. Its IUPAC name is 5-[(2-bromophenyl)methyl]-1H-imidazole;5-[(2,6-diethylphenyl)methyl]-1H-imidazole.

Molecular Properties

Compound Name5-[(2-bromophenyl)methyl]-1H-imidazole;5-[(2,6-diethylphenyl)methyl]-1H-imidazole
PubChem CID158163611
Molecular FormulaC24H27BrN4
Molecular Weight451.41 g/mol
Exact Mass450.14
IUPAC Name5-[(2-bromophenyl)methyl]-1H-imidazole;5-[(2,6-diethylphenyl)methyl]-1H-imidazole
SMILESBrc1ccccc1Cc1cnc[nH]1.CCc1cccc(CC)c1Cc1cnc[nH]1
InChIInChI=1S/C14H18N2.C10H9BrN2/c1-3-11-6-5-7-12(4-2)14(11)8-13-9-15-10-16-13;11-10-4-2-1-3-8(10)5-9-6-12-7-13-9/h5-7,9-10H,3-4,8H2,1-2H3,(H,15,16);1-4,6-7H,5H2,(H,12,13)
InChIKeyFWONBFGAOPVJDX-UHFFFAOYSA-N
XLogP5.89
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.41
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromophenyl)methyl]-1H-imidazole;5-[(2,6-diethylphenyl)methyl]-1H-imidazole?
The IUPAC name of 5-[(2-bromophenyl)methyl]-1H-imidazole;5-[(2,6-diethylphenyl)methyl]-1H-imidazole (CID 158163611) is 5-[(2-bromophenyl)methyl]-1H-imidazole;5-[(2,6-diethylphenyl)methyl]-1H-imidazole.
What is the SMILES notation for 5-[(2-bromophenyl)methyl]-1H-imidazole;5-[(2,6-diethylphenyl)methyl]-1H-imidazole?
The canonical SMILES for 5-[(2-bromophenyl)methyl]-1H-imidazole;5-[(2,6-diethylphenyl)methyl]-1H-imidazole is Brc1ccccc1Cc1cnc[nH]1.CCc1cccc(CC)c1Cc1cnc[nH]1.
What is the InChIKey of 5-[(2-bromophenyl)methyl]-1H-imidazole;5-[(2,6-diethylphenyl)methyl]-1H-imidazole?
The InChIKey is FWONBFGAOPVJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2.C10H9BrN2/c1-3-11-6-5-7-12(4-2)14(11)8-13-9-15-10-16-13;11-10-4-2-1-3-8(10)5-9-6-12-7-13-9/h5-7,9-10H,3-4,8H2,1-2H3,(H,15,16);1-4,6-7H,5H2,(H,12,13).
What are the key properties of 5-[(2-bromophenyl)methyl]-1H-imidazole;5-[(2,6-diethylphenyl)methyl]-1H-imidazole?
5-[(2-bromophenyl)methyl]-1H-imidazole;5-[(2,6-diethylphenyl)methyl]-1H-imidazole has a molecular weight of 451.41 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromophenyl)methyl]-1H-imidazole;5-[(2,6-diethylphenyl)methyl]-1H-imidazole is sourced from PubChem (CID 158163611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).