2-amino-1-(oxolan-3-ylmethyl)benzimidazole-4-carbonitrile

C13H14N4O — CID 113445020

IUPAC2-amino-1-(oxolan-3-ylmethyl)benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1nc(N)n2CC1CCOC1
InChIInChI=1S/C13H14N4O/c14-6-10-2-1-3-11-12(10)16-13(15)17(11)7-9-4-5-18-8-9/h1-3,9H,4-5,7-8H2,(H2,15,16)
InChIKeyFZIBDITZWCVRMU-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.53
Rot. Bonds2

About 2-amino-1-(oxolan-3-ylmethyl)benzimidazole-4-carbonitrile

2-amino-1-(oxolan-3-ylmethyl)benzimidazole-4-carbonitrile (PubChem CID 113445020) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-amino-1-(oxolan-3-ylmethyl)benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(oxolan-3-ylmethyl)benzimidazole-4-carbonitrile
PubChem CID113445020
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name2-amino-1-(oxolan-3-ylmethyl)benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1nc(N)n2CC1CCOC1
InChIInChI=1S/C13H14N4O/c14-6-10-2-1-3-11-12(10)16-13(15)17(11)7-9-4-5-18-8-9/h1-3,9H,4-5,7-8H2,(H2,15,16)
InChIKeyFZIBDITZWCVRMU-UHFFFAOYSA-N
XLogP1.53
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-chloroethyl)-1-(oxan-3-ylmethyl)benzimidazole-4-carbonitrile
CID 104719566
2-amino-1-(3-cyclopentylpropyl)benzimidazole-4-carbonitrile
CID 106008009
2-amino-1-[(1-ethylpyrrolidin-2-yl)methyl]benzimidazole-4-carbonitrile
CID 104718640
2-amino-1-[(1-methylcyclopentyl)methyl]benzimidazole-4-carbonitrile
CID 104718989
1-(oxan-4-ylmethyl)benzimidazol-2-amine
CID 63712640
2-amino-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole-4-carbonitrile
CID 102906796
2-amino-1-[2-(dimethylamino)ethyl]benzimidazole-4-carbonitrile
CID 113444999
2-amino-1-(4-hydroxycyclohexyl)benzimidazole-4-carbonitrile
CID 104718653
2-amino-1-(4-ethylcyclohexyl)benzimidazole-4-carbonitrile
CID 104718816
2-amino-1-[(5-methyl-1,3-oxazol-2-yl)methyl]benzimidazole-4-carbonitrile
CID 106375028
2-amino-1-[2-(2-methylphenyl)ethyl]benzimidazole-4-carbonitrile
CID 104719063
2-amino-1-(2-piperidin-1-ylpropyl)benzimidazole-4-carbonitrile
CID 104718908

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(oxolan-3-ylmethyl)benzimidazole-4-carbonitrile?
The IUPAC name of 2-amino-1-(oxolan-3-ylmethyl)benzimidazole-4-carbonitrile (CID 113445020) is 2-amino-1-(oxolan-3-ylmethyl)benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-amino-1-(oxolan-3-ylmethyl)benzimidazole-4-carbonitrile?
The canonical SMILES for 2-amino-1-(oxolan-3-ylmethyl)benzimidazole-4-carbonitrile is N#Cc1cccc2c1nc(N)n2CC1CCOC1.
What is the InChIKey of 2-amino-1-(oxolan-3-ylmethyl)benzimidazole-4-carbonitrile?
The InChIKey is FZIBDITZWCVRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c14-6-10-2-1-3-11-12(10)16-13(15)17(11)7-9-4-5-18-8-9/h1-3,9H,4-5,7-8H2,(H2,15,16).
What are the key properties of 2-amino-1-(oxolan-3-ylmethyl)benzimidazole-4-carbonitrile?
2-amino-1-(oxolan-3-ylmethyl)benzimidazole-4-carbonitrile has a molecular weight of 242.28 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(oxolan-3-ylmethyl)benzimidazole-4-carbonitrile is sourced from PubChem (CID 113445020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).