1-(3-aminopropyl)benzimidazole-5-carboxylic acid

C11H13N3O2 — CID 83413091

IUPAC1-(3-aminopropyl)benzimidazole-5-carboxylic acid
SMILESNCCCn1cnc2cc(C(=O)O)ccc21
InChIInChI=1S/C11H13N3O2/c12-4-1-5-14-7-13-9-6-8(11(15)16)2-3-10(9)14/h2-3,6-7H,1,4-5,12H2,(H,15,16)
InChIKeyAOFISENLWFTJIL-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.08
Rot. Bonds4

About 1-(3-aminopropyl)benzimidazole-5-carboxylic acid

1-(3-aminopropyl)benzimidazole-5-carboxylic acid (PubChem CID 83413091) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-(3-aminopropyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-aminopropyl)benzimidazole-5-carboxylic acid
PubChem CID83413091
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name1-(3-aminopropyl)benzimidazole-5-carboxylic acid
SMILESNCCCn1cnc2cc(C(=O)O)ccc21
InChIInChI=1S/C11H13N3O2/c12-4-1-5-14-7-13-9-6-8(11(15)16)2-3-10(9)14/h2-3,6-7H,1,4-5,12H2,(H,15,16)
InChIKeyAOFISENLWFTJIL-UHFFFAOYSA-N
XLogP1.08
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-cyclopentylpropyl)benzimidazole-5-carboxylic acid
CID 106003508
1-[3-(methanesulfonamido)propyl]benzimidazole-5-carboxylic acid
CID 106339604
3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid
CID 82790494
1-[2-(methylsulfamoyl)ethyl]benzimidazole-5-carboxylic acid
CID 106339626
1-[2-(methylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid
CID 28524828
1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid
CID 103463486
3-(5-methylhexyl)benzimidazole-5-carboxylic acid
CID 82790413
1-(3-aminopropyl)indole-6-carboxylic acid
CID 83946639
1-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid
CID 155710935
3-(7-methyloctyl)benzimidazole-5-carboxylic acid
CID 107817480
3-(2-aminoethyl)-1-(3-aminopropyl)indole-5-carboxylic acid
CID 83963355
1-[(5-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 62057395

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-(3-aminopropyl)benzimidazole-5-carboxylic acid (CID 83413091) is 1-(3-aminopropyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(3-aminopropyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(3-aminopropyl)benzimidazole-5-carboxylic acid is NCCCn1cnc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-(3-aminopropyl)benzimidazole-5-carboxylic acid?
The InChIKey is AOFISENLWFTJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c12-4-1-5-14-7-13-9-6-8(11(15)16)2-3-10(9)14/h2-3,6-7H,1,4-5,12H2,(H,15,16).
What are the key properties of 1-(3-aminopropyl)benzimidazole-5-carboxylic acid?
1-(3-aminopropyl)benzimidazole-5-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 83413091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).