4-[(2,6-diethylanilino)methyl]-5-methylfuran-2-carboxylic acid

C17H21NO3 — CID 103248273

IUPAC4-[(2,6-diethylanilino)methyl]-5-methylfuran-2-carboxylic acid
SMILESCCc1cccc(CC)c1NCc1cc(C(=O)O)oc1C
InChIInChI=1S/C17H21NO3/c1-4-12-7-6-8-13(5-2)16(12)18-10-14-9-15(17(19)20)21-11(14)3/h6-9,18H,4-5,10H2,1-3H3,(H,19,20)
InChIKeyLHWWUFYDLMXPSN-UHFFFAOYSA-N
MW287.36 g/mol
LogP4.02
Rot. Bonds6

About 4-[(2,6-diethylanilino)methyl]-5-methylfuran-2-carboxylic acid

4-[(2,6-diethylanilino)methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 103248273) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[(2,6-diethylanilino)methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2,6-diethylanilino)methyl]-5-methylfuran-2-carboxylic acid
PubChem CID103248273
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name4-[(2,6-diethylanilino)methyl]-5-methylfuran-2-carboxylic acid
SMILESCCc1cccc(CC)c1NCc1cc(C(=O)O)oc1C
InChIInChI=1S/C17H21NO3/c1-4-12-7-6-8-13(5-2)16(12)18-10-14-9-15(17(19)20)21-11(14)3/h6-9,18H,4-5,10H2,1-3H3,(H,19,20)
InChIKeyLHWWUFYDLMXPSN-UHFFFAOYSA-N
XLogP4.02
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,5-dimethylanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103234879
4-[(3-ethoxyanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103245688
4-[[2-(2-methoxyethyl)anilino]methyl]-5-methylfuran-2-carboxylic acid
CID 103268805
2,6-diethyl-N-[(4-methylphenyl)methyl]aniline
CID 63492108
5-methyl-4-[[(2-methyl-2-phenylpropyl)amino]methyl]furan-2-carboxylic acid
CID 103240937
4-[(3-bromo-4-methylanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103251369
4-[(1,3-benzodioxol-5-ylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 103235066
4-[(2,2-dimethylhydrazinyl)methyl]-5-methylfuran-2-carboxylic acid
CID 103260997
4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103261487
4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 114156102
3-[(2,6-diethylanilino)methyl]furan-2-carboxylic acid
CID 103248262
5-methyl-4-[(1-phenylethylamino)methyl]furan-2-carboxylic acid
CID 103230800

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-diethylanilino)methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[(2,6-diethylanilino)methyl]-5-methylfuran-2-carboxylic acid (CID 103248273) is 4-[(2,6-diethylanilino)methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[(2,6-diethylanilino)methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[(2,6-diethylanilino)methyl]-5-methylfuran-2-carboxylic acid is CCc1cccc(CC)c1NCc1cc(C(=O)O)oc1C.
What is the InChIKey of 4-[(2,6-diethylanilino)methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is LHWWUFYDLMXPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-4-12-7-6-8-13(5-2)16(12)18-10-14-9-15(17(19)20)21-11(14)3/h6-9,18H,4-5,10H2,1-3H3,(H,19,20).
What are the key properties of 4-[(2,6-diethylanilino)methyl]-5-methylfuran-2-carboxylic acid?
4-[(2,6-diethylanilino)methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-diethylanilino)methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 103248273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).