3-(3-methylbutyl)benzimidazole-4-carboxylic acid

C13H16N2O2 — CID 112577077

IUPAC3-(3-methylbutyl)benzimidazole-4-carboxylic acid
SMILESCC(C)CCn1cnc2cccc(C(=O)O)c21
InChIInChI=1S/C13H16N2O2/c1-9(2)6-7-15-8-14-11-5-3-4-10(12(11)15)13(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,16,17)
InChIKeyWXURJUPBJFOETG-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.78
Rot. Bonds4

About 3-(3-methylbutyl)benzimidazole-4-carboxylic acid

3-(3-methylbutyl)benzimidazole-4-carboxylic acid (PubChem CID 112577077) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-(3-methylbutyl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylbutyl)benzimidazole-4-carboxylic acid
PubChem CID112577077
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-(3-methylbutyl)benzimidazole-4-carboxylic acid
SMILESCC(C)CCn1cnc2cccc(C(=O)O)c21
InChIInChI=1S/C13H16N2O2/c1-9(2)6-7-15-8-14-11-5-3-4-10(12(11)15)13(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,16,17)
InChIKeyWXURJUPBJFOETG-UHFFFAOYSA-N
XLogP2.78
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-propylbenzimidazole-4-carboxylic acid
CID 82647147
3-(3-amino-3-oxopropyl)benzimidazole-4-carboxylic acid
CID 112577165
3-(6-hydroxyhexyl)benzimidazole-4-carboxylic acid
CID 114008925
3-[3-(methylamino)-3-oxopropyl]benzimidazole-4-carboxylic acid
CID 112577230
3-[2-(methylsulfamoyl)ethyl]benzimidazole-4-carboxylic acid
CID 106339628
3-benzylbenzimidazole-4-carboxylic acid
CID 83413316
3-[(1-methylpyrazol-3-yl)methyl]benzimidazole-4-carboxylic acid
CID 112577417
3-(2-pyridin-3-ylethyl)benzimidazole-4-carboxylic acid
CID 115932984
3-(4-imidazol-1-ylbutyl)benzimidazole-4-carboxylic acid
CID 115933215
3-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzimidazole-4-carboxylic acid
CID 115933573
3-[(4-chlorophenyl)methyl]benzimidazole-4-carboxylic acid
CID 115932612
3-[(1-ethylcyclopropyl)methyl]benzimidazole-4-carboxylic acid
CID 114101518

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutyl)benzimidazole-4-carboxylic acid?
The IUPAC name of 3-(3-methylbutyl)benzimidazole-4-carboxylic acid (CID 112577077) is 3-(3-methylbutyl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(3-methylbutyl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-(3-methylbutyl)benzimidazole-4-carboxylic acid is CC(C)CCn1cnc2cccc(C(=O)O)c21.
What is the InChIKey of 3-(3-methylbutyl)benzimidazole-4-carboxylic acid?
The InChIKey is WXURJUPBJFOETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-9(2)6-7-15-8-14-11-5-3-4-10(12(11)15)13(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 3-(3-methylbutyl)benzimidazole-4-carboxylic acid?
3-(3-methylbutyl)benzimidazole-4-carboxylic acid has a molecular weight of 232.28 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutyl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 112577077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).