2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazole-5-carbonitrile

C14H17N3O — CID 68764810

IUPAC2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazole-5-carbonitrile
SMILESCC(C)CCn1c(CO)nc2cc(C#N)ccc21
InChIInChI=1S/C14H17N3O/c1-10(2)5-6-17-13-4-3-11(8-15)7-12(13)16-14(17)9-18/h3-4,7,10,18H,5-6,9H2,1-2H3
InChIKeyMVZPTGFGPVKXIG-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.45
Rot. Bonds4

About 2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazole-5-carbonitrile

2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazole-5-carbonitrile (PubChem CID 68764810) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazole-5-carbonitrile
PubChem CID68764810
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazole-5-carbonitrile
SMILESCC(C)CCn1c(CO)nc2cc(C#N)ccc21
InChIInChI=1S/C14H17N3O/c1-10(2)5-6-17-13-4-3-11(8-15)7-12(13)16-14(17)9-18/h3-4,7,10,18H,5-6,9H2,1-2H3
InChIKeyMVZPTGFGPVKXIG-UHFFFAOYSA-N
XLogP2.45
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazole-5-carbonitrile (CID 68764810) is 2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazole-5-carbonitrile is CC(C)CCn1c(CO)nc2cc(C#N)ccc21.
What is the InChIKey of 2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazole-5-carbonitrile?
The InChIKey is MVZPTGFGPVKXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-10(2)5-6-17-13-4-3-11(8-15)7-12(13)16-14(17)9-18/h3-4,7,10,18H,5-6,9H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazole-5-carbonitrile?
2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazole-5-carbonitrile has a molecular weight of 243.31 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 68764810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).