3-[(2,6-diethylanilino)methyl]furan-2-carboxylic acid

C16H19NO3 — CID 103248262

IUPAC3-[(2,6-diethylanilino)methyl]furan-2-carboxylic acid
SMILESCCc1cccc(CC)c1NCc1ccoc1C(=O)O
InChIInChI=1S/C16H19NO3/c1-3-11-6-5-7-12(4-2)14(11)17-10-13-8-9-20-15(13)16(18)19/h5-9,17H,3-4,10H2,1-2H3,(H,18,19)
InChIKeyMJKDFKYAMSWVGT-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.71
Rot. Bonds6

About 3-[(2,6-diethylanilino)methyl]furan-2-carboxylic acid

3-[(2,6-diethylanilino)methyl]furan-2-carboxylic acid (PubChem CID 103248262) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-[(2,6-diethylanilino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,6-diethylanilino)methyl]furan-2-carboxylic acid
PubChem CID103248262
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name3-[(2,6-diethylanilino)methyl]furan-2-carboxylic acid
SMILESCCc1cccc(CC)c1NCc1ccoc1C(=O)O
InChIInChI=1S/C16H19NO3/c1-3-11-6-5-7-12(4-2)14(11)17-10-13-8-9-20-15(13)16(18)19/h5-9,17H,3-4,10H2,1-2H3,(H,18,19)
InChIKeyMJKDFKYAMSWVGT-UHFFFAOYSA-N
XLogP3.71
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(2-ethyl-6-methylanilino)methyl]furan-2-carboxylate
CID 60924016
3-[(4-bromo-2,6-dimethylanilino)methyl]furan-2-carboxylic acid
CID 103235408
3-[(naphthalen-1-ylamino)methyl]furan-2-carboxylic acid
CID 103231526
3-[(2-fluoroanilino)methyl]furan-2-carboxylic acid
CID 103235449
methyl 3-[(2-ethylanilino)methyl]furan-2-carboxylate
CID 43425518
3-[(2-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103264402
3-[[(2-methylpropan-2-yl)oxyamino]methyl]furan-2-carboxylic acid
CID 103261384
4-[(2,6-diethylanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103248273
3-[(2-fluoro-5-methylanilino)methyl]furan-2-carboxylic acid
CID 103236587
3-[(2-methylpentan-3-ylamino)methyl]furan-2-carboxylic acid
CID 103244149
3-[(3,3-dimethylbutan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103265230
3-[(1-phenylpropylamino)methyl]furan-2-carboxylic acid
CID 103248056

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-diethylanilino)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(2,6-diethylanilino)methyl]furan-2-carboxylic acid (CID 103248262) is 3-[(2,6-diethylanilino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(2,6-diethylanilino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(2,6-diethylanilino)methyl]furan-2-carboxylic acid is CCc1cccc(CC)c1NCc1ccoc1C(=O)O.
What is the InChIKey of 3-[(2,6-diethylanilino)methyl]furan-2-carboxylic acid?
The InChIKey is MJKDFKYAMSWVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-3-11-6-5-7-12(4-2)14(11)17-10-13-8-9-20-15(13)16(18)19/h5-9,17H,3-4,10H2,1-2H3,(H,18,19).
What are the key properties of 3-[(2,6-diethylanilino)methyl]furan-2-carboxylic acid?
3-[(2,6-diethylanilino)methyl]furan-2-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-diethylanilino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103248262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).