2-(3,3-dimethylbutyl)-3H-benzimidazole-5-carboxylic acid

C14H18N2O2 — CID 11288070

IUPAC2-(3,3-dimethylbutyl)-3H-benzimidazole-5-carboxylic acid
SMILESCC(C)(C)CCc1nc2ccc(C(=O)O)cc2[nH]1
InChIInChI=1S/C14H18N2O2/c1-14(2,3)7-6-12-15-10-5-4-9(13(17)18)8-11(10)16-12/h4-5,8H,6-7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyUIHUWKPHKMVCMF-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.24
Rot. Bonds3

About 2-(3,3-dimethylbutyl)-3H-benzimidazole-5-carboxylic acid

2-(3,3-dimethylbutyl)-3H-benzimidazole-5-carboxylic acid (PubChem CID 11288070) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-(3,3-dimethylbutyl)-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3,3-dimethylbutyl)-3H-benzimidazole-5-carboxylic acid
PubChem CID11288070
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2-(3,3-dimethylbutyl)-3H-benzimidazole-5-carboxylic acid
SMILESCC(C)(C)CCc1nc2ccc(C(=O)O)cc2[nH]1
InChIInChI=1S/C14H18N2O2/c1-14(2,3)7-6-12-15-10-5-4-9(13(17)18)8-11(10)16-12/h4-5,8H,6-7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyUIHUWKPHKMVCMF-UHFFFAOYSA-N
XLogP3.24
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-5-carboxylic acid
CID 165456701
2-pentadecyl-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 158269764
2-(3-methoxy-3-oxopropyl)-3H-benzimidazole-5-carboxylic acid
CID 18740804
2-[3-(diethylamino)propyl]-3H-benzimidazole-5-carboxylic acid
CID 100586689
2-[(4-tert-butylphenyl)methyl]-3H-benzimidazole-5-carboxylic acid
CID 145226643
2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid dichloride
CID 43829299
2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 44630855
2-(propan-2-yloxymethyl)-3H-benzimidazole-5-carboxylic acid
CID 112603089
2-(1-hydroxy-2-methylpropan-2-yl)-3H-benzimidazole-5-carboxylic acid
CID 62735128
2-[(4-methylphenoxy)methyl]-3H-benzimidazole-5-carboxylic acid
CID 84756425
3-(6-ethyl-1H-benzimidazol-2-yl)propanoic acid
CID 79017254
2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid dichloride
CID 43829287

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutyl)-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(3,3-dimethylbutyl)-3H-benzimidazole-5-carboxylic acid (CID 11288070) is 2-(3,3-dimethylbutyl)-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(3,3-dimethylbutyl)-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(3,3-dimethylbutyl)-3H-benzimidazole-5-carboxylic acid is CC(C)(C)CCc1nc2ccc(C(=O)O)cc2[nH]1.
What is the InChIKey of 2-(3,3-dimethylbutyl)-3H-benzimidazole-5-carboxylic acid?
The InChIKey is UIHUWKPHKMVCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-14(2,3)7-6-12-15-10-5-4-9(13(17)18)8-11(10)16-12/h4-5,8H,6-7H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-(3,3-dimethylbutyl)-3H-benzimidazole-5-carboxylic acid?
2-(3,3-dimethylbutyl)-3H-benzimidazole-5-carboxylic acid has a molecular weight of 246.31 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutyl)-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 11288070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).