5-[(4-methylanilino)methyl]-1-benzofuran-2-carboxylic acid

C17H15NO3 — CID 103234858

IUPAC5-[(4-methylanilino)methyl]-1-benzofuran-2-carboxylic acid
SMILESCc1ccc(NCc2ccc3oc(C(=O)O)cc3c2)cc1
InChIInChI=1S/C17H15NO3/c1-11-2-5-14(6-3-11)18-10-12-4-7-15-13(8-12)9-16(21-15)17(19)20/h2-9,18H,10H2,1H3,(H,19,20)
InChIKeyWAOFAGCPLRTMLF-UHFFFAOYSA-N
MW281.31 g/mol
LogP4.05
Rot. Bonds4

About 5-[(4-methylanilino)methyl]-1-benzofuran-2-carboxylic acid

5-[(4-methylanilino)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 103234858) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 5-[(4-methylanilino)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-methylanilino)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID103234858
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name5-[(4-methylanilino)methyl]-1-benzofuran-2-carboxylic acid
SMILESCc1ccc(NCc2ccc3oc(C(=O)O)cc3c2)cc1
InChIInChI=1S/C17H15NO3/c1-11-2-5-14(6-3-11)18-10-12-4-7-15-13(8-12)9-16(21-15)17(19)20/h2-9,18H,10H2,1H3,(H,19,20)
InChIKeyWAOFAGCPLRTMLF-UHFFFAOYSA-N
XLogP4.05
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(methoxyamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103254337
5-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid
CID 103236995
5-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzofuran-2-carboxylic acid
CID 107853984
4-methyl-N-[[4-[(4-methylanilino)methyl]phenyl]methyl]aniline
CID 3313778
5-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]-1-benzofuran-2-carboxylic acid
CID 106373614
5-[(2-carboxy-1-benzofuran-5-yl)carbamoylamino]-1-benzofuran-2-carboxylic acid
CID 71013533
5-[[2-(diethylamino)ethylamino]methyl]-1-benzofuran-2-carboxylic acid
CID 103234103
5-[(2-methylsulfanylpropylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103265483
5-[[[2-oxo-2-(propylamino)ethyl]amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103239119
5-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 106191024
5-[(furan-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103235151
5-(2-oxopropoxy)-1-benzofuran-2-carboxylic acid
CID 169229514

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylanilino)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[(4-methylanilino)methyl]-1-benzofuran-2-carboxylic acid (CID 103234858) is 5-[(4-methylanilino)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[(4-methylanilino)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[(4-methylanilino)methyl]-1-benzofuran-2-carboxylic acid is Cc1ccc(NCc2ccc3oc(C(=O)O)cc3c2)cc1.
What is the InChIKey of 5-[(4-methylanilino)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is WAOFAGCPLRTMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-11-2-5-14(6-3-11)18-10-12-4-7-15-13(8-12)9-16(21-15)17(19)20/h2-9,18H,10H2,1H3,(H,19,20).
What are the key properties of 5-[(4-methylanilino)methyl]-1-benzofuran-2-carboxylic acid?
5-[(4-methylanilino)methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylanilino)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 103234858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).