5-[[2-(diethylamino)ethylamino]methyl]-1-benzofuran-2-carboxylic acid

C16H22N2O3 — CID 103234103

IUPAC5-[[2-(diethylamino)ethylamino]methyl]-1-benzofuran-2-carboxylic acid
SMILESCCN(CC)CCNCc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C16H22N2O3/c1-3-18(4-2)8-7-17-11-12-5-6-14-13(9-12)10-15(21-14)16(19)20/h5-6,9-10,17H,3-4,7-8,11H2,1-2H3,(H,19,20)
InChIKeyNDXATNWZODMFQM-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.56
Rot. Bonds8

About 5-[[2-(diethylamino)ethylamino]methyl]-1-benzofuran-2-carboxylic acid

5-[[2-(diethylamino)ethylamino]methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 103234103) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 5-[[2-(diethylamino)ethylamino]methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(diethylamino)ethylamino]methyl]-1-benzofuran-2-carboxylic acid
PubChem CID103234103
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name5-[[2-(diethylamino)ethylamino]methyl]-1-benzofuran-2-carboxylic acid
SMILESCCN(CC)CCNCc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C16H22N2O3/c1-3-18(4-2)8-7-17-11-12-5-6-14-13(9-12)10-15(21-14)16(19)20/h5-6,9-10,17H,3-4,7-8,11H2,1-2H3,(H,19,20)
InChIKeyNDXATNWZODMFQM-UHFFFAOYSA-N
XLogP2.56
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[[[2-oxo-2-(propylamino)ethyl]amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103239119
5-[(methoxyamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103254337
5-[[2-cyanoethyl(ethyl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 65295603
4-[[2-(diethylamino)ethylamino]methyl]benzamide
CID 28580136
5-[(2-methylsulfanylpropylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103265483
5-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 106430011
5-[(2-prop-2-enylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 106429889
5-[(furan-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103235151
5-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]-1-benzofuran-2-carboxylic acid
CID 106373614
5-[(4-methylanilino)methyl]-1-benzofuran-2-carboxylic acid
CID 103234858
5-[(1,2-oxazol-5-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 106419864
5-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzofuran-2-carboxylic acid
CID 107853984

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(diethylamino)ethylamino]methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[[2-(diethylamino)ethylamino]methyl]-1-benzofuran-2-carboxylic acid (CID 103234103) is 5-[[2-(diethylamino)ethylamino]methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[[2-(diethylamino)ethylamino]methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[[2-(diethylamino)ethylamino]methyl]-1-benzofuran-2-carboxylic acid is CCN(CC)CCNCc1ccc2oc(C(=O)O)cc2c1.
What is the InChIKey of 5-[[2-(diethylamino)ethylamino]methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is NDXATNWZODMFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-3-18(4-2)8-7-17-11-12-5-6-14-13(9-12)10-15(21-14)16(19)20/h5-6,9-10,17H,3-4,7-8,11H2,1-2H3,(H,19,20).
What are the key properties of 5-[[2-(diethylamino)ethylamino]methyl]-1-benzofuran-2-carboxylic acid?
5-[[2-(diethylamino)ethylamino]methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(diethylamino)ethylamino]methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 103234103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).