1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid

C14H18N2O2 — CID 103463486

IUPAC1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid
SMILESCCC(C)(C)Cn1cnc2cc(C(=O)O)ccc21
InChIInChI=1S/C14H18N2O2/c1-4-14(2,3)8-16-9-15-11-7-10(13(17)18)5-6-12(11)16/h5-7,9H,4,8H2,1-3H3,(H,17,18)
InChIKeyJLXDOKPELHUIFN-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.17
Rot. Bonds4

About 1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid

1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid (PubChem CID 103463486) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid
PubChem CID103463486
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid
SMILESCCC(C)(C)Cn1cnc2cc(C(=O)O)ccc21
InChIInChI=1S/C14H18N2O2/c1-4-14(2,3)8-16-9-15-11-7-10(13(17)18)5-6-12(11)16/h5-7,9H,4,8H2,1-3H3,(H,17,18)
InChIKeyJLXDOKPELHUIFN-UHFFFAOYSA-N
XLogP3.17
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(methylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid
CID 28524828
1-butan-2-ylbenzimidazole-5-carboxylic acid
CID 43566656
1-(3-aminopropyl)benzimidazole-5-carboxylic acid
CID 83413091
3-(2-methyl-2-methylsulfonylpropyl)benzimidazole-5-carboxylic acid
CID 82791415
1-[2-(methylsulfamoyl)ethyl]benzimidazole-5-carboxylic acid
CID 106339626
1-[(5-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 62057395
1-[3-(methanesulfonamido)propyl]benzimidazole-5-carboxylic acid
CID 106339604
2-cyclopropyl-1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid
CID 103463466
1-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid
CID 155710935
1-hexan-3-ylbenzimidazole-5-carboxylic acid
CID 62118038
1-(3-cyclopentylpropyl)benzimidazole-5-carboxylic acid
CID 106003508
1-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 54942703

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid (CID 103463486) is 1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid is CCC(C)(C)Cn1cnc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid?
The InChIKey is JLXDOKPELHUIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-4-14(2,3)8-16-9-15-11-7-10(13(17)18)5-6-12(11)16/h5-7,9H,4,8H2,1-3H3,(H,17,18).
What are the key properties of 1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid?
1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid has a molecular weight of 246.31 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 103463486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).