1-methyl-2-pentan-3-ylbenzimidazole-4-carbonitrile

C14H17N3 — CID 104720828

IUPAC1-methyl-2-pentan-3-ylbenzimidazole-4-carbonitrile
SMILESCCC(CC)c1nc2c(C#N)cccc2n1C
InChIInChI=1S/C14H17N3/c1-4-10(5-2)14-16-13-11(9-15)7-6-8-12(13)17(14)3/h6-8,10H,4-5H2,1-3H3
InChIKeyACOWMCIMUDDVSY-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.35
Rot. Bonds3

About 1-methyl-2-pentan-3-ylbenzimidazole-4-carbonitrile

1-methyl-2-pentan-3-ylbenzimidazole-4-carbonitrile (PubChem CID 104720828) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 1-methyl-2-pentan-3-ylbenzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-2-pentan-3-ylbenzimidazole-4-carbonitrile
PubChem CID104720828
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name1-methyl-2-pentan-3-ylbenzimidazole-4-carbonitrile
SMILESCCC(CC)c1nc2c(C#N)cccc2n1C
InChIInChI=1S/C14H17N3/c1-4-10(5-2)14-16-13-11(9-15)7-6-8-12(13)17(14)3/h6-8,10H,4-5H2,1-3H3
InChIKeyACOWMCIMUDDVSY-UHFFFAOYSA-N
XLogP3.35
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1-methyl-2-pentan-3-ylbenzimidazol-4-yl)methanamine
CID 113445267
2-(2,2-dimethylpropyl)-1-methylbenzimidazole-4-carbonitrile
CID 113445193
2-heptan-3-yl-1,4-dimethylbenzimidazole
CID 22734816
2-(1-chloroethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile
CID 104719167
2-(1-chloroethyl)-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile
CID 104719749
2-(2-hydroxypropan-2-yl)-1-methylbenzimidazole-4-carbonitrile
CID 104720721
2-(1-chloroethyl)-1-(1-methylsulfanylpropan-2-yl)benzimidazole-4-carbonitrile
CID 113472924
2-(3-ethyl-1-methylpyrazol-4-yl)-1-methylbenzimidazole-4-carbonitrile
CID 102811455
1-butan-2-yl-2-(2-chloroethyl)benzimidazole-4-carbonitrile
CID 104719194
2-[(2-chlorophenyl)methyl]-1-methylbenzimidazole-4-carbonitrile
CID 104720876
2-(4-iodophenyl)-1-methylbenzimidazole-4-carbonitrile
CID 104720981
2-amino-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile
CID 104719013

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-pentan-3-ylbenzimidazole-4-carbonitrile?
The IUPAC name of 1-methyl-2-pentan-3-ylbenzimidazole-4-carbonitrile (CID 104720828) is 1-methyl-2-pentan-3-ylbenzimidazole-4-carbonitrile.
What is the SMILES notation for 1-methyl-2-pentan-3-ylbenzimidazole-4-carbonitrile?
The canonical SMILES for 1-methyl-2-pentan-3-ylbenzimidazole-4-carbonitrile is CCC(CC)c1nc2c(C#N)cccc2n1C.
What is the InChIKey of 1-methyl-2-pentan-3-ylbenzimidazole-4-carbonitrile?
The InChIKey is ACOWMCIMUDDVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c1-4-10(5-2)14-16-13-11(9-15)7-6-8-12(13)17(14)3/h6-8,10H,4-5H2,1-3H3.
What are the key properties of 1-methyl-2-pentan-3-ylbenzimidazole-4-carbonitrile?
1-methyl-2-pentan-3-ylbenzimidazole-4-carbonitrile has a molecular weight of 227.31 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-pentan-3-ylbenzimidazole-4-carbonitrile is sourced from PubChem (CID 104720828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).