2-[[2-(2-aminopropyl)imidazol-1-yl]methyl]benzonitrile

C14H16N4 — CID 63096527

IUPAC2-[[2-(2-aminopropyl)imidazol-1-yl]methyl]benzonitrile
SMILESCC(N)Cc1nccn1Cc1ccccc1C#N
InChIInChI=1S/C14H16N4/c1-11(16)8-14-17-6-7-18(14)10-13-5-3-2-4-12(13)9-15/h2-7,11H,8,10,16H2,1H3
InChIKeyXCIKWNUIXIYFBZ-UHFFFAOYSA-N
MW240.31 g/mol
LogP1.69
Rot. Bonds4

About 2-[[2-(2-aminopropyl)imidazol-1-yl]methyl]benzonitrile

2-[[2-(2-aminopropyl)imidazol-1-yl]methyl]benzonitrile (PubChem CID 63096527) has the molecular formula C14H16N4 and a molecular weight of 240.31 g/mol. Its IUPAC name is 2-[[2-(2-aminopropyl)imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-(2-aminopropyl)imidazol-1-yl]methyl]benzonitrile
PubChem CID63096527
Molecular FormulaC14H16N4
Molecular Weight240.31 g/mol
Exact Mass240.14
IUPAC Name2-[[2-(2-aminopropyl)imidazol-1-yl]methyl]benzonitrile
SMILESCC(N)Cc1nccn1Cc1ccccc1C#N
InChIInChI=1S/C14H16N4/c1-11(16)8-14-17-6-7-18(14)10-13-5-3-2-4-12(13)9-15/h2-7,11H,8,10,16H2,1H3
InChIKeyXCIKWNUIXIYFBZ-UHFFFAOYSA-N
XLogP1.69
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-aminopropyl)imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-(2-aminopropyl)imidazol-1-yl]methyl]benzonitrile (CID 63096527) is 2-[[2-(2-aminopropyl)imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-(2-aminopropyl)imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-(2-aminopropyl)imidazol-1-yl]methyl]benzonitrile is CC(N)Cc1nccn1Cc1ccccc1C#N.
What is the InChIKey of 2-[[2-(2-aminopropyl)imidazol-1-yl]methyl]benzonitrile?
The InChIKey is XCIKWNUIXIYFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4/c1-11(16)8-14-17-6-7-18(14)10-13-5-3-2-4-12(13)9-15/h2-7,11H,8,10,16H2,1H3.
What are the key properties of 2-[[2-(2-aminopropyl)imidazol-1-yl]methyl]benzonitrile?
2-[[2-(2-aminopropyl)imidazol-1-yl]methyl]benzonitrile has a molecular weight of 240.31 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-aminopropyl)imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 63096527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).