2-[(2-tert-butylimidazol-1-yl)methyl]benzonitrile

C15H17N3 — CID 82561566

IUPAC2-[(2-tert-butylimidazol-1-yl)methyl]benzonitrile
SMILESCC(C)(C)c1nccn1Cc1ccccc1C#N
InChIInChI=1S/C15H17N3/c1-15(2,3)14-17-8-9-18(14)11-13-7-5-4-6-12(13)10-16/h4-9H,11H2,1-3H3
InChIKeyKBSRIXRGWHMYIZ-UHFFFAOYSA-N
MW239.32 g/mol
LogP3.10
Rot. Bonds2

About 2-[(2-tert-butylimidazol-1-yl)methyl]benzonitrile

2-[(2-tert-butylimidazol-1-yl)methyl]benzonitrile (PubChem CID 82561566) has the molecular formula C15H17N3 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-[(2-tert-butylimidazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(2-tert-butylimidazol-1-yl)methyl]benzonitrile
PubChem CID82561566
Molecular FormulaC15H17N3
Molecular Weight239.32 g/mol
Exact Mass239.14
IUPAC Name2-[(2-tert-butylimidazol-1-yl)methyl]benzonitrile
SMILESCC(C)(C)c1nccn1Cc1ccccc1C#N
InChIInChI=1S/C15H17N3/c1-15(2,3)14-17-8-9-18(14)11-13-7-5-4-6-12(13)10-16/h4-9H,11H2,1-3H3
InChIKeyKBSRIXRGWHMYIZ-UHFFFAOYSA-N
XLogP3.10
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[(tert-butylamino)methyl]imidazol-1-yl]methyl]benzonitrile
CID 62223246
2-[[2-(2-aminopropyl)imidazol-1-yl]methyl]benzonitrile
CID 63096527
3-[(2-tert-butylimidazol-1-yl)methyl]benzonitrile
CID 82561567
2-[[2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzonitrile
CID 82561735
2-[[2-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile
CID 62221269
2-(2-tert-butylimidazol-1-yl)acetonitrile
CID 82561565
2-[[2-[[4-(trifluoromethyl)phenyl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 82561546
2-[[2-[2-(4-methoxyphenyl)ethyl]imidazol-1-yl]methyl]benzonitrile
CID 82561426
2-[[2-[2-(4-chlorophenyl)ethyl]imidazol-1-yl]methyl]benzonitrile
CID 82561434
2-[[2-(3-chlorophenyl)imidazol-1-yl]methyl]benzonitrile
CID 82561625
2-fluoro-3-[(2-propylimidazol-1-yl)methyl]benzonitrile
CID 113350342
2-[[2-[(1-phenylpyrazol-4-yl)methyl]imidazol-1-yl]methyl]benzonitrile
CID 82561518

Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butylimidazol-1-yl)methyl]benzonitrile?
The IUPAC name of 2-[(2-tert-butylimidazol-1-yl)methyl]benzonitrile (CID 82561566) is 2-[(2-tert-butylimidazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(2-tert-butylimidazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(2-tert-butylimidazol-1-yl)methyl]benzonitrile is CC(C)(C)c1nccn1Cc1ccccc1C#N.
What is the InChIKey of 2-[(2-tert-butylimidazol-1-yl)methyl]benzonitrile?
The InChIKey is KBSRIXRGWHMYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3/c1-15(2,3)14-17-8-9-18(14)11-13-7-5-4-6-12(13)10-16/h4-9H,11H2,1-3H3.
What are the key properties of 2-[(2-tert-butylimidazol-1-yl)methyl]benzonitrile?
2-[(2-tert-butylimidazol-1-yl)methyl]benzonitrile has a molecular weight of 239.32 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butylimidazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 82561566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).