2-amino-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile

C13H16N4O — CID 104719013

IUPAC2-amino-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile
SMILESCCC(COC)n1c(N)nc2c(C#N)cccc21
InChIInChI=1S/C13H16N4O/c1-3-10(8-18-2)17-11-6-4-5-9(7-14)12(11)16-13(17)15/h4-6,10H,3,8H2,1-2H3,(H2,15,16)
InChIKeyVHMGOJNMGRFTDO-UHFFFAOYSA-N
MW244.30 g/mol
LogP2.09
Rot. Bonds4

About 2-amino-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile

2-amino-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile (PubChem CID 104719013) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 2-amino-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile
PubChem CID104719013
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name2-amino-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile
SMILESCCC(COC)n1c(N)nc2c(C#N)cccc21
InChIInChI=1S/C13H16N4O/c1-3-10(8-18-2)17-11-6-4-5-9(7-14)12(11)16-13(17)15/h4-6,10H,3,8H2,1-2H3,(H2,15,16)
InChIKeyVHMGOJNMGRFTDO-UHFFFAOYSA-N
XLogP2.09
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-chloroethyl)-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile
CID 104719749
2-(chloromethyl)-1-(1-methoxy-3-methylbutan-2-yl)benzimidazole-4-carbonitrile
CID 104719787
2-(2-amino-4-cyanobenzimidazol-1-yl)-N,N-dimethylpropanamide
CID 104718812
2-amino-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole-4-carbonitrile
CID 102906796
1-(1-methoxybutan-2-yl)imidazo[4,5-c]pyridin-2-amine
CID 79295990
1-methyl-2-pentan-3-ylbenzimidazole-4-carbonitrile
CID 104720828
2-(2-amino-4-cyanobenzimidazol-1-yl)-N-cyclopropylpropanamide
CID 104719136
2-amino-1-[(2-methoxyphenyl)methyl]benzimidazole-4-carbonitrile
CID 104718630
ethyl 3-(2-amino-4-cyanobenzimidazol-1-yl)propanoate
CID 104718923
2-(2-chloroethyl)-1-(1-cyclopropylbutan-2-yl)benzimidazole-4-carbonitrile
CID 104719729
2-amino-1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzimidazole-4-carbonitrile
CID 104718624
2-amino-1-[2-(dimethylamino)ethyl]benzimidazole-4-carbonitrile
CID 113444999

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile?
The IUPAC name of 2-amino-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile (CID 104719013) is 2-amino-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-amino-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile?
The canonical SMILES for 2-amino-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile is CCC(COC)n1c(N)nc2c(C#N)cccc21.
What is the InChIKey of 2-amino-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile?
The InChIKey is VHMGOJNMGRFTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-3-10(8-18-2)17-11-6-4-5-9(7-14)12(11)16-13(17)15/h4-6,10H,3,8H2,1-2H3,(H2,15,16).
What are the key properties of 2-amino-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile?
2-amino-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile has a molecular weight of 244.30 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile is sourced from PubChem (CID 104719013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).