2-[(pyridin-3-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid

C16H14N2O3 — CID 103236288

IUPAC2-[(pyridin-3-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1c(CNCc2cccnc2)oc2ccccc12
InChIInChI=1S/C16H14N2O3/c19-16(20)15-12-5-1-2-6-13(12)21-14(15)10-18-9-11-4-3-7-17-8-11/h1-8,18H,9-10H2,(H,19,20)
InChIKeyJGUNAUFWXXUZMI-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.82
Rot. Bonds5

About 2-[(pyridin-3-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid

2-[(pyridin-3-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid (PubChem CID 103236288) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[(pyridin-3-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-[(pyridin-3-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
PubChem CID103236288
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name2-[(pyridin-3-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1c(CNCc2cccnc2)oc2ccccc12
InChIInChI=1S/C16H14N2O3/c19-16(20)15-12-5-1-2-6-13(12)21-14(15)10-18-9-11-4-3-7-17-8-11/h1-8,18H,9-10H2,(H,19,20)
InChIKeyJGUNAUFWXXUZMI-UHFFFAOYSA-N
XLogP2.82
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]-1-benzofuran-3-carboxylic acid
CID 103243288
2-[(3,3,3-trifluoropropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103250348
2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103265358
2-[(3-methylsulfonylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103242072
2-(benzenesulfinylmethyl)-1-benzofuran-3-carboxylic acid
CID 62274634
1-phenyl-N-(pyridin-3-ylmethyl)methanamine;N-(pyridin-3-ylmethyl)ethanamine
CID 174270590
3-oxo-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 102234842
2-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 50848268
2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103245339
2-[[(1-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103244865
2-(1,2-benzoxazol-3-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 46612175
3,3-diphenyl-N-(pyridin-3-ylmethyl)propanamide
CID 690534

Frequently Asked Questions

What is the IUPAC name of 2-[(pyridin-3-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-[(pyridin-3-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid (CID 103236288) is 2-[(pyridin-3-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-[(pyridin-3-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-[(pyridin-3-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid is O=C(O)c1c(CNCc2cccnc2)oc2ccccc12.
What is the InChIKey of 2-[(pyridin-3-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid?
The InChIKey is JGUNAUFWXXUZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c19-16(20)15-12-5-1-2-6-13(12)21-14(15)10-18-9-11-4-3-7-17-8-11/h1-8,18H,9-10H2,(H,19,20).
What are the key properties of 2-[(pyridin-3-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid?
2-[(pyridin-3-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(pyridin-3-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 103236288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).