2-(5-amino-2-propan-2-ylbenzimidazol-1-yl)benzonitrile

C17H16N4 — CID 62508152

IUPAC2-(5-amino-2-propan-2-ylbenzimidazol-1-yl)benzonitrile
SMILESCC(C)c1nc2cc(N)ccc2n1-c1ccccc1C#N
InChIInChI=1S/C17H16N4/c1-11(2)17-20-14-9-13(19)7-8-16(14)21(17)15-6-4-3-5-12(15)10-18/h3-9,11H,19H2,1-2H3
InChIKeyWEVYZTYKPDYXLF-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.60
Rot. Bonds2

About 2-(5-amino-2-propan-2-ylbenzimidazol-1-yl)benzonitrile

2-(5-amino-2-propan-2-ylbenzimidazol-1-yl)benzonitrile (PubChem CID 62508152) has the molecular formula C17H16N4 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-(5-amino-2-propan-2-ylbenzimidazol-1-yl)benzonitrile.

Molecular Properties

Compound Name2-(5-amino-2-propan-2-ylbenzimidazol-1-yl)benzonitrile
PubChem CID62508152
Molecular FormulaC17H16N4
Molecular Weight276.34 g/mol
Exact Mass276.14
IUPAC Name2-(5-amino-2-propan-2-ylbenzimidazol-1-yl)benzonitrile
SMILESCC(C)c1nc2cc(N)ccc2n1-c1ccccc1C#N
InChIInChI=1S/C17H16N4/c1-11(2)17-20-14-9-13(19)7-8-16(14)21(17)15-6-4-3-5-12(15)10-18/h3-9,11H,19H2,1-2H3
InChIKeyWEVYZTYKPDYXLF-UHFFFAOYSA-N
XLogP3.60
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-propan-2-ylbenzimidazol-1-yl)benzonitrile?
The IUPAC name of 2-(5-amino-2-propan-2-ylbenzimidazol-1-yl)benzonitrile (CID 62508152) is 2-(5-amino-2-propan-2-ylbenzimidazol-1-yl)benzonitrile.
What is the SMILES notation for 2-(5-amino-2-propan-2-ylbenzimidazol-1-yl)benzonitrile?
The canonical SMILES for 2-(5-amino-2-propan-2-ylbenzimidazol-1-yl)benzonitrile is CC(C)c1nc2cc(N)ccc2n1-c1ccccc1C#N.
What is the InChIKey of 2-(5-amino-2-propan-2-ylbenzimidazol-1-yl)benzonitrile?
The InChIKey is WEVYZTYKPDYXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4/c1-11(2)17-20-14-9-13(19)7-8-16(14)21(17)15-6-4-3-5-12(15)10-18/h3-9,11H,19H2,1-2H3.
What are the key properties of 2-(5-amino-2-propan-2-ylbenzimidazol-1-yl)benzonitrile?
2-(5-amino-2-propan-2-ylbenzimidazol-1-yl)benzonitrile has a molecular weight of 276.34 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-propan-2-ylbenzimidazol-1-yl)benzonitrile is sourced from PubChem (CID 62508152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).