2-amino-3-(2-methylpropyl)benzimidazole-5-carboxylic acid

C12H15N3O2 — CID 84796053

IUPAC2-amino-3-(2-methylpropyl)benzimidazole-5-carboxylic acid
SMILESCC(C)Cn1c(N)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C12H15N3O2/c1-7(2)6-15-10-5-8(11(16)17)3-4-9(10)14-12(15)13/h3-5,7H,6H2,1-2H3,(H2,13,14)(H,16,17)
InChIKeyXCLQLNKFXNBCFN-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.97
Rot. Bonds3

About 2-amino-3-(2-methylpropyl)benzimidazole-5-carboxylic acid

2-amino-3-(2-methylpropyl)benzimidazole-5-carboxylic acid (PubChem CID 84796053) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-amino-3-(2-methylpropyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-amino-3-(2-methylpropyl)benzimidazole-5-carboxylic acid
PubChem CID84796053
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name2-amino-3-(2-methylpropyl)benzimidazole-5-carboxylic acid
SMILESCC(C)Cn1c(N)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C12H15N3O2/c1-7(2)6-15-10-5-8(11(16)17)3-4-9(10)14-12(15)13/h3-5,7H,6H2,1-2H3,(H2,13,14)(H,16,17)
InChIKeyXCLQLNKFXNBCFN-UHFFFAOYSA-N
XLogP1.97
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-propylbenzimidazole-5-carboxylic acid
CID 84786648
2-ethyl-3-(2,3,3-trimethylbutyl)benzimidazole-5-carboxylic acid
CID 83142351
1-(2-methylpropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322894
2-tert-butyl-3-(3-methylbutyl)benzimidazole-5-carboxylic acid
CID 82768908
3-(2-methylpropyl)benzotriazole-5-carboxylic acid
CID 82784677
3-(3-methylbutyl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
CID 82768907
2-tert-butyl-3-(3-hydroxy-2-methylpropyl)benzimidazole-5-carboxylic acid
CID 82773471
3-pentan-3-yl-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 82790987
3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-5-carboxylic acid
CID 106279134
2-amino-3-cyclopropylbenzimidazole-5-carboxylic acid
CID 84785186
2-methyl-3-(2-methylpentan-3-yl)benzimidazole-5-carboxylic acid
CID 82790543
2-amino-1-butylbenzimidazole-5-carboxylic acid
CID 91671806

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-methylpropyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-amino-3-(2-methylpropyl)benzimidazole-5-carboxylic acid (CID 84796053) is 2-amino-3-(2-methylpropyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-amino-3-(2-methylpropyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-amino-3-(2-methylpropyl)benzimidazole-5-carboxylic acid is CC(C)Cn1c(N)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-amino-3-(2-methylpropyl)benzimidazole-5-carboxylic acid?
The InChIKey is XCLQLNKFXNBCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-7(2)6-15-10-5-8(11(16)17)3-4-9(10)14-12(15)13/h3-5,7H,6H2,1-2H3,(H2,13,14)(H,16,17).
What are the key properties of 2-amino-3-(2-methylpropyl)benzimidazole-5-carboxylic acid?
2-amino-3-(2-methylpropyl)benzimidazole-5-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-methylpropyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 84796053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).