2-(5-bromo-4-butyl-2-phenylimidazol-1-yl)propanenitrile

C16H18BrN3 — CID 101322766

IUPAC2-(5-bromo-4-butyl-2-phenylimidazol-1-yl)propanenitrile
SMILESCCCCc1nc(-c2ccccc2)n(C(C)C#N)c1Br
InChIInChI=1S/C16H18BrN3/c1-3-4-10-14-15(17)20(12(2)11-18)16(19-14)13-8-6-5-7-9-13/h5-9,12H,3-4,10H2,1-2H3
InChIKeyJCUCSWVXCMEHJL-UHFFFAOYSA-N
MW332.25 g/mol
LogP4.74
Rot. Bonds5

About 2-(5-bromo-4-butyl-2-phenylimidazol-1-yl)propanenitrile

2-(5-bromo-4-butyl-2-phenylimidazol-1-yl)propanenitrile (PubChem CID 101322766) has the molecular formula C16H18BrN3 and a molecular weight of 332.25 g/mol. Its IUPAC name is 2-(5-bromo-4-butyl-2-phenylimidazol-1-yl)propanenitrile.

Molecular Properties

Compound Name2-(5-bromo-4-butyl-2-phenylimidazol-1-yl)propanenitrile
PubChem CID101322766
Molecular FormulaC16H18BrN3
Molecular Weight332.25 g/mol
Exact Mass331.07
IUPAC Name2-(5-bromo-4-butyl-2-phenylimidazol-1-yl)propanenitrile
SMILESCCCCc1nc(-c2ccccc2)n(C(C)C#N)c1Br
InChIInChI=1S/C16H18BrN3/c1-3-4-10-14-15(17)20(12(2)11-18)16(19-14)13-8-6-5-7-9-13/h5-9,12H,3-4,10H2,1-2H3
InChIKeyJCUCSWVXCMEHJL-UHFFFAOYSA-N
XLogP4.74
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromo-4-methyl-2-phenylimidazol-1-yl)propanenitrile
CID 101322754
5-bromo-4-hexyl-1,2-diphenylimidazole
CID 142289117
2-(4-phenylpyrazol-1-yl)propanenitrile
CID 62772199
2-(2-butyl-5-chloro-4-ethylimidazol-1-yl)propanenitrile
CID 101320050
5-(2-ethylsulfanylethyl)-2-phenyl-3-propan-2-ylimidazol-4-amine
CID 116504978
4-butyl-5,6-dimethyl-2-phenylpyrimidine
CID 138967628
1,1'-biphenyl;pentanenitrile
CID 161141924
5-(4-butyl-2,5-diphenylimidazol-1-yl)-2H-tetrazole
CID 67848996
3-(2-methylpropyl)-2-phenyl-5-propylimidazol-4-amine
CID 62221197
2,3-dibutylquinoxaline
CID 14641798
3-(5-bromo-4-methyl-2-phenylimidazol-1-yl)propanenitrile
CID 101322755
9-butylacridine
CID 606127

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-butyl-2-phenylimidazol-1-yl)propanenitrile?
The IUPAC name of 2-(5-bromo-4-butyl-2-phenylimidazol-1-yl)propanenitrile (CID 101322766) is 2-(5-bromo-4-butyl-2-phenylimidazol-1-yl)propanenitrile.
What is the SMILES notation for 2-(5-bromo-4-butyl-2-phenylimidazol-1-yl)propanenitrile?
The canonical SMILES for 2-(5-bromo-4-butyl-2-phenylimidazol-1-yl)propanenitrile is CCCCc1nc(-c2ccccc2)n(C(C)C#N)c1Br.
What is the InChIKey of 2-(5-bromo-4-butyl-2-phenylimidazol-1-yl)propanenitrile?
The InChIKey is JCUCSWVXCMEHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3/c1-3-4-10-14-15(17)20(12(2)11-18)16(19-14)13-8-6-5-7-9-13/h5-9,12H,3-4,10H2,1-2H3.
What are the key properties of 2-(5-bromo-4-butyl-2-phenylimidazol-1-yl)propanenitrile?
2-(5-bromo-4-butyl-2-phenylimidazol-1-yl)propanenitrile has a molecular weight of 332.25 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-butyl-2-phenylimidazol-1-yl)propanenitrile is sourced from PubChem (CID 101322766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).