2-(2-aminoethyl)-1-methylbenzimidazole-4-carboxylic acid

C11H13N3O2 — CID 84786616

IUPAC2-(2-aminoethyl)-1-methylbenzimidazole-4-carboxylic acid
SMILESCn1c(CCN)nc2c(C(=O)O)cccc21
InChIInChI=1S/C11H13N3O2/c1-14-8-4-2-3-7(11(15)16)10(8)13-9(14)5-6-12/h2-4H,5-6,12H2,1H3,(H,15,16)
InChIKeyIQGKKHFXBDFVKM-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.77
Rot. Bonds3

About 2-(2-aminoethyl)-1-methylbenzimidazole-4-carboxylic acid

2-(2-aminoethyl)-1-methylbenzimidazole-4-carboxylic acid (PubChem CID 84786616) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-(2-aminoethyl)-1-methylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-aminoethyl)-1-methylbenzimidazole-4-carboxylic acid
PubChem CID84786616
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name2-(2-aminoethyl)-1-methylbenzimidazole-4-carboxylic acid
SMILESCn1c(CCN)nc2c(C(=O)O)cccc21
InChIInChI=1S/C11H13N3O2/c1-14-8-4-2-3-7(11(15)16)10(8)13-9(14)5-6-12/h2-4H,5-6,12H2,1H3,(H,15,16)
InChIKeyIQGKKHFXBDFVKM-UHFFFAOYSA-N
XLogP0.77
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-carboxy-1-methylbenzimidazol-2-yl)-1-methylbenzimidazole-4-carboxylic acid;platinum
CID 91868096
1-propan-2-yl-2-propylbenzimidazole-4-carboxylic acid
CID 113332159
1-(2-methylpropyl)-2-propylbenzimidazole-4-carboxylic acid
CID 113332174
2-(1-methylbenzimidazol-2-yl)ethanamine;dihydrochloride
CID 45075160
1-(4-methylpentyl)-2-propylbenzimidazole-4-carboxylic acid
CID 115543581
2-ethyl-1-(2-thiophen-2-ylethyl)benzimidazole-4-carboxylic acid
CID 115543008
[1-methyl-2-(2-phenylethyl)benzimidazol-4-yl]methanamine
CID 104721579
2-ethyl-5-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylcarbamoyl]furan-3-carboxylic acid
CID 120821778
1-(2-cyclopropylethyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 115543805
1-(2,2-difluoroethyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 113332333
1-[2-(dimethylamino)propyl]-2-propylbenzimidazole-4-carboxylic acid
CID 115543429
3-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 122065547

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-1-methylbenzimidazole-4-carboxylic acid?
The IUPAC name of 2-(2-aminoethyl)-1-methylbenzimidazole-4-carboxylic acid (CID 84786616) is 2-(2-aminoethyl)-1-methylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(2-aminoethyl)-1-methylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 2-(2-aminoethyl)-1-methylbenzimidazole-4-carboxylic acid is Cn1c(CCN)nc2c(C(=O)O)cccc21.
What is the InChIKey of 2-(2-aminoethyl)-1-methylbenzimidazole-4-carboxylic acid?
The InChIKey is IQGKKHFXBDFVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-14-8-4-2-3-7(11(15)16)10(8)13-9(14)5-6-12/h2-4H,5-6,12H2,1H3,(H,15,16).
What are the key properties of 2-(2-aminoethyl)-1-methylbenzimidazole-4-carboxylic acid?
2-(2-aminoethyl)-1-methylbenzimidazole-4-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-1-methylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 84786616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).