1-[2-(4-bromophenyl)octyl]imidazole

C17H23BrN2 — CID 3006847

IUPAC1-[2-(4-bromophenyl)octyl]imidazole
SMILESCCCCCCC(Cn1ccnc1)c1ccc(Br)cc1
InChIInChI=1S/C17H23BrN2/c1-2-3-4-5-6-16(13-20-12-11-19-14-20)15-7-9-17(18)10-8-15/h7-12,14,16H,2-6,13H2,1H3
InChIKeyAGFKAHBLYYNKBG-UHFFFAOYSA-N
MW335.29 g/mol
LogP5.40
Rot. Bonds8

About 1-[2-(4-bromophenyl)octyl]imidazole

1-[2-(4-bromophenyl)octyl]imidazole (PubChem CID 3006847) has the molecular formula C17H23BrN2 and a molecular weight of 335.29 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)octyl]imidazole.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)octyl]imidazole
PubChem CID3006847
Molecular FormulaC17H23BrN2
Molecular Weight335.29 g/mol
Exact Mass334.10
IUPAC Name1-[2-(4-bromophenyl)octyl]imidazole
SMILESCCCCCCC(Cn1ccnc1)c1ccc(Br)cc1
InChIInChI=1S/C17H23BrN2/c1-2-3-4-5-6-16(13-20-12-11-19-14-20)15-7-9-17(18)10-8-15/h7-12,14,16H,2-6,13H2,1H3
InChIKeyAGFKAHBLYYNKBG-UHFFFAOYSA-N
XLogP5.40
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.29
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)octyl]imidazole?
The IUPAC name of 1-[2-(4-bromophenyl)octyl]imidazole (CID 3006847) is 1-[2-(4-bromophenyl)octyl]imidazole.
What is the SMILES notation for 1-[2-(4-bromophenyl)octyl]imidazole?
The canonical SMILES for 1-[2-(4-bromophenyl)octyl]imidazole is CCCCCCC(Cn1ccnc1)c1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromophenyl)octyl]imidazole?
The InChIKey is AGFKAHBLYYNKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2/c1-2-3-4-5-6-16(13-20-12-11-19-14-20)15-7-9-17(18)10-8-15/h7-12,14,16H,2-6,13H2,1H3.
What are the key properties of 1-[2-(4-bromophenyl)octyl]imidazole?
1-[2-(4-bromophenyl)octyl]imidazole has a molecular weight of 335.29 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)octyl]imidazole is sourced from PubChem (CID 3006847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).