2-[5-methoxy-1-(3-methylbutyl)benzimidazol-2-yl]acetonitrile

C15H19N3O — CID 82334510

IUPAC2-[5-methoxy-1-(3-methylbutyl)benzimidazol-2-yl]acetonitrile
SMILESCOc1ccc2c(c1)nc(CC#N)n2CCC(C)C
InChIInChI=1S/C15H19N3O/c1-11(2)7-9-18-14-5-4-12(19-3)10-13(14)17-15(18)6-8-16/h4-5,10-11H,6-7,9H2,1-3H3
InChIKeyYMPZZCYNEJTPQL-UHFFFAOYSA-N
MW257.34 g/mol
LogP3.16
Rot. Bonds5

About 2-[5-methoxy-1-(3-methylbutyl)benzimidazol-2-yl]acetonitrile

2-[5-methoxy-1-(3-methylbutyl)benzimidazol-2-yl]acetonitrile (PubChem CID 82334510) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 2-[5-methoxy-1-(3-methylbutyl)benzimidazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-methoxy-1-(3-methylbutyl)benzimidazol-2-yl]acetonitrile
PubChem CID82334510
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name2-[5-methoxy-1-(3-methylbutyl)benzimidazol-2-yl]acetonitrile
SMILESCOc1ccc2c(c1)nc(CC#N)n2CCC(C)C
InChIInChI=1S/C15H19N3O/c1-11(2)7-9-18-14-5-4-12(19-3)10-13(14)17-15(18)6-8-16/h4-5,10-11H,6-7,9H2,1-3H3
InChIKeyYMPZZCYNEJTPQL-UHFFFAOYSA-N
XLogP3.16
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-1-(3-methylbutyl)benzimidazol-2-yl]acetonitrile?
The IUPAC name of 2-[5-methoxy-1-(3-methylbutyl)benzimidazol-2-yl]acetonitrile (CID 82334510) is 2-[5-methoxy-1-(3-methylbutyl)benzimidazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[5-methoxy-1-(3-methylbutyl)benzimidazol-2-yl]acetonitrile?
The canonical SMILES for 2-[5-methoxy-1-(3-methylbutyl)benzimidazol-2-yl]acetonitrile is COc1ccc2c(c1)nc(CC#N)n2CCC(C)C.
What is the InChIKey of 2-[5-methoxy-1-(3-methylbutyl)benzimidazol-2-yl]acetonitrile?
The InChIKey is YMPZZCYNEJTPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-11(2)7-9-18-14-5-4-12(19-3)10-13(14)17-15(18)6-8-16/h4-5,10-11H,6-7,9H2,1-3H3.
What are the key properties of 2-[5-methoxy-1-(3-methylbutyl)benzimidazol-2-yl]acetonitrile?
2-[5-methoxy-1-(3-methylbutyl)benzimidazol-2-yl]acetonitrile has a molecular weight of 257.34 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-1-(3-methylbutyl)benzimidazol-2-yl]acetonitrile is sourced from PubChem (CID 82334510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).