5-[(2-methoxy-4-methylanilino)methyl]furan-3-carboxylic acid

C14H15NO4 — CID 104608703

IUPAC5-[(2-methoxy-4-methylanilino)methyl]furan-3-carboxylic acid
SMILESCOc1cc(C)ccc1NCc1cc(C(=O)O)co1
InChIInChI=1S/C14H15NO4/c1-9-3-4-12(13(5-9)18-2)15-7-11-6-10(8-19-11)14(16)17/h3-6,8,15H,7H2,1-2H3,(H,16,17)
InChIKeyMZHDIHKKKDVDMW-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.91
Rot. Bonds5

About 5-[(2-methoxy-4-methylanilino)methyl]furan-3-carboxylic acid

5-[(2-methoxy-4-methylanilino)methyl]furan-3-carboxylic acid (PubChem CID 104608703) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 5-[(2-methoxy-4-methylanilino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methoxy-4-methylanilino)methyl]furan-3-carboxylic acid
PubChem CID104608703
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name5-[(2-methoxy-4-methylanilino)methyl]furan-3-carboxylic acid
SMILESCOc1cc(C)ccc1NCc1cc(C(=O)O)co1
InChIInChI=1S/C14H15NO4/c1-9-3-4-12(13(5-9)18-2)15-7-11-6-10(8-19-11)14(16)17/h3-6,8,15H,7H2,1-2H3,(H,16,17)
InChIKeyMZHDIHKKKDVDMW-UHFFFAOYSA-N
XLogP2.91
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(5-carbamoyl-2-methoxyanilino)methyl]furan-3-carboxylic acid
CID 104608517
5-[(4-iodo-2-methylanilino)methyl]furan-3-carboxylic acid
CID 113432465
5-[(4-methoxyanilino)methyl]furan-3-carboxylic acid
CID 113432435
5-[(2-methoxycarbonylanilino)methyl]furan-3-carboxylic acid
CID 104608185
5-[(2-ethoxy-4-fluoroanilino)methyl]furan-3-carboxylic acid
CID 104608490
5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylic acid
CID 104608807
5-[[(2-methoxyphenyl)methylamino]methyl]furan-3-carboxylic acid
CID 104607925
5-[(4-methoxy-3-nitroanilino)methyl]furan-3-carboxylic acid
CID 104609314
5-[[2-[(dimethylamino)methyl]anilino]methyl]furan-3-carboxylic acid
CID 104608604
5-[[2-(difluoromethoxy)anilino]methyl]furan-3-carboxylic acid
CID 104608047
N-benzyl-2-methoxy-4-methylaniline
CID 54865649
2-methoxy-4-methyl-N-[(4-methylphenyl)methyl]aniline
CID 54865900

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methoxy-4-methylanilino)methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(2-methoxy-4-methylanilino)methyl]furan-3-carboxylic acid (CID 104608703) is 5-[(2-methoxy-4-methylanilino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(2-methoxy-4-methylanilino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(2-methoxy-4-methylanilino)methyl]furan-3-carboxylic acid is COc1cc(C)ccc1NCc1cc(C(=O)O)co1.
What is the InChIKey of 5-[(2-methoxy-4-methylanilino)methyl]furan-3-carboxylic acid?
The InChIKey is MZHDIHKKKDVDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-9-3-4-12(13(5-9)18-2)15-7-11-6-10(8-19-11)14(16)17/h3-6,8,15H,7H2,1-2H3,(H,16,17).
What are the key properties of 5-[(2-methoxy-4-methylanilino)methyl]furan-3-carboxylic acid?
5-[(2-methoxy-4-methylanilino)methyl]furan-3-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methoxy-4-methylanilino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 104608703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).