5-[(furan-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid

C15H13NO4 — CID 103235151

IUPAC5-[(furan-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(CNCc3ccco3)ccc2o1
InChIInChI=1S/C15H13NO4/c17-15(18)14-7-11-6-10(3-4-13(11)20-14)8-16-9-12-2-1-5-19-12/h1-7,16H,8-9H2,(H,17,18)
InChIKeyMUPCHVYMLVVTLM-UHFFFAOYSA-N
MW271.27 g/mol
LogP3.01
Rot. Bonds5

About 5-[(furan-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid

5-[(furan-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 103235151) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 5-[(furan-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(furan-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID103235151
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name5-[(furan-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(CNCc3ccco3)ccc2o1
InChIInChI=1S/C15H13NO4/c17-15(18)14-7-11-6-10(3-4-13(11)20-14)8-16-9-12-2-1-5-19-12/h1-7,16H,8-9H2,(H,17,18)
InChIKeyMUPCHVYMLVVTLM-UHFFFAOYSA-N
XLogP3.01
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]-1-benzofuran-2-carboxylic acid
CID 106373614
5-[(methoxyamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103254337
5-[(2-methylsulfanylpropylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103265483
5-[[2-(diethylamino)ethylamino]methyl]-1-benzofuran-2-carboxylic acid
CID 103234103
1-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)methanamine;oxalic acid
CID 17382599
5-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzofuran-2-carboxylic acid
CID 107853984
5-[[[2-oxo-2-(propylamino)ethyl]amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103239119
5-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid
CID 103236995
5-[(4-methylanilino)methyl]-1-benzofuran-2-carboxylic acid
CID 103234858
5-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 106430011
2-[(furan-2-ylmethylamino)methyl]furan-3-carboxylic acid
CID 103235122
1-(4-ethoxy-3-methoxyphenyl)-N-(furan-2-ylmethyl)methanamine;oxalic acid
CID 171155021

Frequently Asked Questions

What is the IUPAC name of 5-[(furan-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[(furan-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid (CID 103235151) is 5-[(furan-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[(furan-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[(furan-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid is O=C(O)c1cc2cc(CNCc3ccco3)ccc2o1.
What is the InChIKey of 5-[(furan-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is MUPCHVYMLVVTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c17-15(18)14-7-11-6-10(3-4-13(11)20-14)8-16-9-12-2-1-5-19-12/h1-7,16H,8-9H2,(H,17,18).
What are the key properties of 5-[(furan-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid?
5-[(furan-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 271.27 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(furan-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 103235151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).