4-[[2-(1H-imidazol-2-ylmethyl)phenoxy]methyl]benzonitrile

C18H15N3O — CID 70478494

IUPAC4-[[2-(1H-imidazol-2-ylmethyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccccc2Cc2ncc[nH]2)cc1
InChIInChI=1S/C18H15N3O/c19-12-14-5-7-15(8-6-14)13-22-17-4-2-1-3-16(17)11-18-20-9-10-21-18/h1-10H,11,13H2,(H,20,21)
InChIKeyJYAJHNWYIIOLQD-UHFFFAOYSA-N
MW289.34 g/mol
LogP3.45
Rot. Bonds5

About 4-[[2-(1H-imidazol-2-ylmethyl)phenoxy]methyl]benzonitrile

4-[[2-(1H-imidazol-2-ylmethyl)phenoxy]methyl]benzonitrile (PubChem CID 70478494) has the molecular formula C18H15N3O and a molecular weight of 289.34 g/mol. Its IUPAC name is 4-[[2-(1H-imidazol-2-ylmethyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-(1H-imidazol-2-ylmethyl)phenoxy]methyl]benzonitrile
PubChem CID70478494
Molecular FormulaC18H15N3O
Molecular Weight289.34 g/mol
Exact Mass289.12
IUPAC Name4-[[2-(1H-imidazol-2-ylmethyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccccc2Cc2ncc[nH]2)cc1
InChIInChI=1S/C18H15N3O/c19-12-14-5-7-15(8-6-14)13-22-17-4-2-1-3-16(17)11-18-20-9-10-21-18/h1-10H,11,13H2,(H,20,21)
InChIKeyJYAJHNWYIIOLQD-UHFFFAOYSA-N
XLogP3.45
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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4-[(2-bromo-3-pyridinyl)oxymethyl]benzonitrile
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4-[(2,3-difluorophenoxy)methyl]benzonitrile
CID 63036941
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
4-[[2-methoxy-6-(methylaminomethyl)phenoxy]methyl]benzonitrile
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4-[(2-butan-2-ylphenoxy)methyl]benzonitrile
CID 43081608
ethyl 2-[2-(1H-imidazol-2-ylmethyl)phenoxy]butanoate
CID 70506701

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1H-imidazol-2-ylmethyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[2-(1H-imidazol-2-ylmethyl)phenoxy]methyl]benzonitrile (CID 70478494) is 4-[[2-(1H-imidazol-2-ylmethyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-(1H-imidazol-2-ylmethyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[2-(1H-imidazol-2-ylmethyl)phenoxy]methyl]benzonitrile is N#Cc1ccc(COc2ccccc2Cc2ncc[nH]2)cc1.
What is the InChIKey of 4-[[2-(1H-imidazol-2-ylmethyl)phenoxy]methyl]benzonitrile?
The InChIKey is JYAJHNWYIIOLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O/c19-12-14-5-7-15(8-6-14)13-22-17-4-2-1-3-16(17)11-18-20-9-10-21-18/h1-10H,11,13H2,(H,20,21).
What are the key properties of 4-[[2-(1H-imidazol-2-ylmethyl)phenoxy]methyl]benzonitrile?
4-[[2-(1H-imidazol-2-ylmethyl)phenoxy]methyl]benzonitrile has a molecular weight of 289.34 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1H-imidazol-2-ylmethyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 70478494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).