3-[(1-ethylbenzimidazol-2-yl)methylamino]benzonitrile

C17H16N4 — CID 61020625

IUPAC3-[(1-ethylbenzimidazol-2-yl)methylamino]benzonitrile
SMILESCCn1c(CNc2cccc(C#N)c2)nc2ccccc21
InChIInChI=1S/C17H16N4/c1-2-21-16-9-4-3-8-15(16)20-17(21)12-19-14-7-5-6-13(10-14)11-18/h3-10,19H,2,12H2,1H3
InChIKeyAIBMXJAOBVSOBQ-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.54
Rot. Bonds4

About 3-[(1-ethylbenzimidazol-2-yl)methylamino]benzonitrile

3-[(1-ethylbenzimidazol-2-yl)methylamino]benzonitrile (PubChem CID 61020625) has the molecular formula C17H16N4 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[(1-ethylbenzimidazol-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-[(1-ethylbenzimidazol-2-yl)methylamino]benzonitrile
PubChem CID61020625
Molecular FormulaC17H16N4
Molecular Weight276.34 g/mol
Exact Mass276.14
IUPAC Name3-[(1-ethylbenzimidazol-2-yl)methylamino]benzonitrile
SMILESCCn1c(CNc2cccc(C#N)c2)nc2ccccc21
InChIInChI=1S/C17H16N4/c1-2-21-16-9-4-3-8-15(16)20-17(21)12-19-14-7-5-6-13(10-14)11-18/h3-10,19H,2,12H2,1H3
InChIKeyAIBMXJAOBVSOBQ-UHFFFAOYSA-N
XLogP3.54
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylbenzimidazol-2-yl)methylamino]benzonitrile?
The IUPAC name of 3-[(1-ethylbenzimidazol-2-yl)methylamino]benzonitrile (CID 61020625) is 3-[(1-ethylbenzimidazol-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 3-[(1-ethylbenzimidazol-2-yl)methylamino]benzonitrile?
The canonical SMILES for 3-[(1-ethylbenzimidazol-2-yl)methylamino]benzonitrile is CCn1c(CNc2cccc(C#N)c2)nc2ccccc21.
What is the InChIKey of 3-[(1-ethylbenzimidazol-2-yl)methylamino]benzonitrile?
The InChIKey is AIBMXJAOBVSOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4/c1-2-21-16-9-4-3-8-15(16)20-17(21)12-19-14-7-5-6-13(10-14)11-18/h3-10,19H,2,12H2,1H3.
What are the key properties of 3-[(1-ethylbenzimidazol-2-yl)methylamino]benzonitrile?
3-[(1-ethylbenzimidazol-2-yl)methylamino]benzonitrile has a molecular weight of 276.34 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylbenzimidazol-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 61020625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).