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

C15H17NO3 — CID 103234879

IUPAC4-[(2,5-dimethylanilino)methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1ccc(C)c(NCc2cc(C(=O)O)oc2C)c1
InChIInChI=1S/C15H17NO3/c1-9-4-5-10(2)13(6-9)16-8-12-7-14(15(17)18)19-11(12)3/h4-7,16H,8H2,1-3H3,(H,17,18)
InChIKeyOWUGNPIVGBMAGU-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.52
Rot. Bonds4

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

4-[(2,5-dimethylanilino)methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 103234879) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-[(2,5-dimethylanilino)methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2,5-dimethylanilino)methyl]-5-methylfuran-2-carboxylic acid
PubChem CID103234879
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name4-[(2,5-dimethylanilino)methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1ccc(C)c(NCc2cc(C(=O)O)oc2C)c1
InChIInChI=1S/C15H17NO3/c1-9-4-5-10(2)13(6-9)16-8-12-7-14(15(17)18)19-11(12)3/h4-7,16H,8H2,1-3H3,(H,17,18)
InChIKeyOWUGNPIVGBMAGU-UHFFFAOYSA-N
XLogP3.52
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,6-diethylanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103248273
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-bromo-5-methoxyanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103252633
4-[[2-(2-methoxyethyl)anilino]methyl]-5-methylfuran-2-carboxylic acid
CID 103268805
4-[(2-chloro-4-cyanoanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 107808922
4-[(2,2-dimethylhydrazinyl)methyl]-5-methylfuran-2-carboxylic acid
CID 103260997
4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 114156102
4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103261487
5-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carboxylic acid
CID 62274485
5-methyl-4-[(2-propan-2-yloxyethylamino)methyl]furan-2-carboxylic acid
CID 103266503
4-[(4-bromo-3-chloroanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 107613573

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylanilino)methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[(2,5-dimethylanilino)methyl]-5-methylfuran-2-carboxylic acid (CID 103234879) is 4-[(2,5-dimethylanilino)methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[(2,5-dimethylanilino)methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[(2,5-dimethylanilino)methyl]-5-methylfuran-2-carboxylic acid is Cc1ccc(C)c(NCc2cc(C(=O)O)oc2C)c1.
What is the InChIKey of 4-[(2,5-dimethylanilino)methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is OWUGNPIVGBMAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-9-4-5-10(2)13(6-9)16-8-12-7-14(15(17)18)19-11(12)3/h4-7,16H,8H2,1-3H3,(H,17,18).
What are the key properties of 4-[(2,5-dimethylanilino)methyl]-5-methylfuran-2-carboxylic acid?
4-[(2,5-dimethylanilino)methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylanilino)methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 103234879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).