4-[(3-bromo-4-methylanilino)methyl]-5-methylfuran-2-carboxylic acid

C14H14BrNO3 — CID 103251369

IUPAC4-[(3-bromo-4-methylanilino)methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1ccc(NCc2cc(C(=O)O)oc2C)cc1Br
InChIInChI=1S/C14H14BrNO3/c1-8-3-4-11(6-12(8)15)16-7-10-5-13(14(17)18)19-9(10)2/h3-6,16H,7H2,1-2H3,(H,17,18)
InChIKeyOTHPVLBQUQXELL-UHFFFAOYSA-N
MW324.17 g/mol
LogP3.97
Rot. Bonds4

About 4-[(3-bromo-4-methylanilino)methyl]-5-methylfuran-2-carboxylic acid

4-[(3-bromo-4-methylanilino)methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 103251369) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is 4-[(3-bromo-4-methylanilino)methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3-bromo-4-methylanilino)methyl]-5-methylfuran-2-carboxylic acid
PubChem CID103251369
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name4-[(3-bromo-4-methylanilino)methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1ccc(NCc2cc(C(=O)O)oc2C)cc1Br
InChIInChI=1S/C14H14BrNO3/c1-8-3-4-11(6-12(8)15)16-7-10-5-13(14(17)18)19-9(10)2/h3-6,16H,7H2,1-2H3,(H,17,18)
InChIKeyOTHPVLBQUQXELL-UHFFFAOYSA-N
XLogP3.97
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-bromo-3-chloroanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 107613573
4-[(4-bromo-3-iodoanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 114260642
2-[4-[(3-bromo-4-methylanilino)methyl]phenyl]acetic acid
CID 103251368
4-[(1,3-benzodioxol-5-ylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 103235066
3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylic acid
CID 103251357
4-[(2,5-dimethylanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103234879
3-bromo-4-methyl-N-[(4-methylphenyl)methyl]aniline
CID 39395065
4-[(2-bromo-5-methoxyanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103252633
4-[(3-ethoxyanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103245688
4-[(2,6-diethylanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103248273
2-[4-[(3-bromo-4-methylanilino)methyl]phenoxy]acetamide
CID 63333006
methyl 3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylate
CID 63332980

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-methylanilino)methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[(3-bromo-4-methylanilino)methyl]-5-methylfuran-2-carboxylic acid (CID 103251369) is 4-[(3-bromo-4-methylanilino)methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[(3-bromo-4-methylanilino)methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[(3-bromo-4-methylanilino)methyl]-5-methylfuran-2-carboxylic acid is Cc1ccc(NCc2cc(C(=O)O)oc2C)cc1Br.
What is the InChIKey of 4-[(3-bromo-4-methylanilino)methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is OTHPVLBQUQXELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-8-3-4-11(6-12(8)15)16-7-10-5-13(14(17)18)19-9(10)2/h3-6,16H,7H2,1-2H3,(H,17,18).
What are the key properties of 4-[(3-bromo-4-methylanilino)methyl]-5-methylfuran-2-carboxylic acid?
4-[(3-bromo-4-methylanilino)methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 324.17 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-methylanilino)methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 103251369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).