3-(ethylaminomethyl)-1-benzofuran-6-carboxylic acid

C12H13NO3 — CID 117177757

IUPAC3-(ethylaminomethyl)-1-benzofuran-6-carboxylic acid
SMILESCCNCc1coc2cc(C(=O)O)ccc12
InChIInChI=1S/C12H13NO3/c1-2-13-6-9-7-16-11-5-8(12(14)15)3-4-10(9)11/h3-5,7,13H,2,6H2,1H3,(H,14,15)
InChIKeyUZPVXFKRCSOVMG-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.24
Rot. Bonds4

About 3-(ethylaminomethyl)-1-benzofuran-6-carboxylic acid

3-(ethylaminomethyl)-1-benzofuran-6-carboxylic acid (PubChem CID 117177757) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-(ethylaminomethyl)-1-benzofuran-6-carboxylic acid.

Molecular Properties

Compound Name3-(ethylaminomethyl)-1-benzofuran-6-carboxylic acid
PubChem CID117177757
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3-(ethylaminomethyl)-1-benzofuran-6-carboxylic acid
SMILESCCNCc1coc2cc(C(=O)O)ccc12
InChIInChI=1S/C12H13NO3/c1-2-13-6-9-7-16-11-5-8(12(14)15)3-4-10(9)11/h3-5,7,13H,2,6H2,1H3,(H,14,15)
InChIKeyUZPVXFKRCSOVMG-UHFFFAOYSA-N
XLogP2.24
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-benzofuran-6-carboxylic acid
CID 69362460
3-chloro-4-(ethylaminomethyl)benzoic acid
CID 117219883
3-(2-acetamidoethyl)-1-benzofuran-5-carboxylic acid
CID 69410961
3-(1-benzofuran-3-ylmethylamino)benzoic acid
CID 80701632
2-(6-ethyl-1-benzofuran-3-yl)acetic acid
CID 2393677
N-[2-(ethylaminomethyl)phenyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide;hydrochloride
CID 119439857
N-[[5-(aminomethyl)-1-benzofuran-3-yl]methyl]ethanamine
CID 117174172
2-(6-hydroxy-1-benzofuran-3-yl)acetohydrazide
CID 165437933
2-(6-ethyl-1-benzofuran-3-yl)-N-propan-2-ylacetamide
CID 18107939
2-[(1-benzofuran-3-ylmethylamino)methyl]-3-methylbutanoic acid
CID 115250348
N-[(5-butan-2-yl-1-benzofuran-3-yl)methyl]ethanamine
CID 107669328
N'-(1-benzofuran-3-ylmethyl)-N-ethylpropane-1,3-diamine
CID 113410163

Frequently Asked Questions

What is the IUPAC name of 3-(ethylaminomethyl)-1-benzofuran-6-carboxylic acid?
The IUPAC name of 3-(ethylaminomethyl)-1-benzofuran-6-carboxylic acid (CID 117177757) is 3-(ethylaminomethyl)-1-benzofuran-6-carboxylic acid.
What is the SMILES notation for 3-(ethylaminomethyl)-1-benzofuran-6-carboxylic acid?
The canonical SMILES for 3-(ethylaminomethyl)-1-benzofuran-6-carboxylic acid is CCNCc1coc2cc(C(=O)O)ccc12.
What is the InChIKey of 3-(ethylaminomethyl)-1-benzofuran-6-carboxylic acid?
The InChIKey is UZPVXFKRCSOVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-13-6-9-7-16-11-5-8(12(14)15)3-4-10(9)11/h3-5,7,13H,2,6H2,1H3,(H,14,15).
What are the key properties of 3-(ethylaminomethyl)-1-benzofuran-6-carboxylic acid?
3-(ethylaminomethyl)-1-benzofuran-6-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylaminomethyl)-1-benzofuran-6-carboxylic acid is sourced from PubChem (CID 117177757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).