3-[(2-methyl-1-benzofuran-6-yl)methylamino]pyridine-4-carboxylic acid

C16H14N2O3 — CID 134252737

IUPAC3-[(2-methyl-1-benzofuran-6-yl)methylamino]pyridine-4-carboxylic acid
SMILESCc1cc2ccc(CNc3cnccc3C(=O)O)cc2o1
InChIInChI=1S/C16H14N2O3/c1-10-6-12-3-2-11(7-15(12)21-10)8-18-14-9-17-5-4-13(14)16(19)20/h2-7,9,18H,8H2,1H3,(H,19,20)
InChIKeyQZEWDQMSAWCAHL-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.45
Rot. Bonds4

About 3-[(2-methyl-1-benzofuran-6-yl)methylamino]pyridine-4-carboxylic acid

3-[(2-methyl-1-benzofuran-6-yl)methylamino]pyridine-4-carboxylic acid (PubChem CID 134252737) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-[(2-methyl-1-benzofuran-6-yl)methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methyl-1-benzofuran-6-yl)methylamino]pyridine-4-carboxylic acid
PubChem CID134252737
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name3-[(2-methyl-1-benzofuran-6-yl)methylamino]pyridine-4-carboxylic acid
SMILESCc1cc2ccc(CNc3cnccc3C(=O)O)cc2o1
InChIInChI=1S/C16H14N2O3/c1-10-6-12-3-2-11(7-15(12)21-10)8-18-14-9-17-5-4-13(14)16(19)20/h2-7,9,18H,8H2,1H3,(H,19,20)
InChIKeyQZEWDQMSAWCAHL-UHFFFAOYSA-N
XLogP3.45
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid
CID 114286469
3-(1,2-oxazol-3-ylmethylamino)pyridine-4-carboxylic acid
CID 114288825
3-[(2-naphthalen-2-ylacetyl)amino]pyridine-4-carboxylic acid
CID 71767584
6-methyl-4-(pyridin-4-ylmethylamino)pyridine-3-carboxylic acid
CID 81232379
4-[(4-fluorophenyl)methylamino]pyridine-3-carboxylic acid
CID 81233465
3-[[2-(ethylamino)-2-oxoethyl]amino]pyridine-4-carboxylic acid
CID 105062601
methyl 3-[(4-fluorophenyl)methylamino]pyridine-4-carboxylate
CID 83322074
3-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pyridine-4-carboxylic acid
CID 77037436
3-[[(Z,2Z)-2-(1-hydroxyethylidene)pent-3-enyl]amino]pyridine-4-carboxylic acid
CID 144656393
(2-methyl-1-benzofuran-6-yl)methanesulfonyl chloride
CID 84704683
2-(quinolin-6-ylmethylamino)benzoic acid
CID 63969915
4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]pyridine-3-carboxylic acid
CID 106400564

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1-benzofuran-6-yl)methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[(2-methyl-1-benzofuran-6-yl)methylamino]pyridine-4-carboxylic acid (CID 134252737) is 3-[(2-methyl-1-benzofuran-6-yl)methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[(2-methyl-1-benzofuran-6-yl)methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[(2-methyl-1-benzofuran-6-yl)methylamino]pyridine-4-carboxylic acid is Cc1cc2ccc(CNc3cnccc3C(=O)O)cc2o1.
What is the InChIKey of 3-[(2-methyl-1-benzofuran-6-yl)methylamino]pyridine-4-carboxylic acid?
The InChIKey is QZEWDQMSAWCAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-10-6-12-3-2-11(7-15(12)21-10)8-18-14-9-17-5-4-13(14)16(19)20/h2-7,9,18H,8H2,1H3,(H,19,20).
What are the key properties of 3-[(2-methyl-1-benzofuran-6-yl)methylamino]pyridine-4-carboxylic acid?
3-[(2-methyl-1-benzofuran-6-yl)methylamino]pyridine-4-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1-benzofuran-6-yl)methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 134252737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).