4-[[4-(1H-imidazol-5-yl)anilino]methyl]benzonitrile

C17H14N4 — CID 43722436

IUPAC4-[[4-(1H-imidazol-5-yl)anilino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ccc(-c3cnc[nH]3)cc2)cc1
InChIInChI=1S/C17H14N4/c18-9-13-1-3-14(4-2-13)10-20-16-7-5-15(6-8-16)17-11-19-12-21-17/h1-8,11-12,20H,10H2,(H,19,21)
InChIKeyKNQSWJNVGFZNQY-UHFFFAOYSA-N
MW274.33 g/mol
LogP3.56
Rot. Bonds4

About 4-[[4-(1H-imidazol-5-yl)anilino]methyl]benzonitrile

4-[[4-(1H-imidazol-5-yl)anilino]methyl]benzonitrile (PubChem CID 43722436) has the molecular formula C17H14N4 and a molecular weight of 274.33 g/mol. Its IUPAC name is 4-[[4-(1H-imidazol-5-yl)anilino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(1H-imidazol-5-yl)anilino]methyl]benzonitrile
PubChem CID43722436
Molecular FormulaC17H14N4
Molecular Weight274.33 g/mol
Exact Mass274.12
IUPAC Name4-[[4-(1H-imidazol-5-yl)anilino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ccc(-c3cnc[nH]3)cc2)cc1
InChIInChI=1S/C17H14N4/c18-9-13-1-3-14(4-2-13)10-20-16-7-5-15(6-8-16)17-11-19-12-21-17/h1-8,11-12,20H,10H2,(H,19,21)
InChIKeyKNQSWJNVGFZNQY-UHFFFAOYSA-N
XLogP3.56
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1H-imidazol-5-yl)anilino]methyl]benzonitrile?
The IUPAC name of 4-[[4-(1H-imidazol-5-yl)anilino]methyl]benzonitrile (CID 43722436) is 4-[[4-(1H-imidazol-5-yl)anilino]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(1H-imidazol-5-yl)anilino]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(1H-imidazol-5-yl)anilino]methyl]benzonitrile is N#Cc1ccc(CNc2ccc(-c3cnc[nH]3)cc2)cc1.
What is the InChIKey of 4-[[4-(1H-imidazol-5-yl)anilino]methyl]benzonitrile?
The InChIKey is KNQSWJNVGFZNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4/c18-9-13-1-3-14(4-2-13)10-20-16-7-5-15(6-8-16)17-11-19-12-21-17/h1-8,11-12,20H,10H2,(H,19,21).
What are the key properties of 4-[[4-(1H-imidazol-5-yl)anilino]methyl]benzonitrile?
4-[[4-(1H-imidazol-5-yl)anilino]methyl]benzonitrile has a molecular weight of 274.33 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1H-imidazol-5-yl)anilino]methyl]benzonitrile is sourced from PubChem (CID 43722436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).