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

C13H12BrNO3 — CID 103251357

IUPAC3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylic acid
SMILESCc1ccc(NCc2ccoc2C(=O)O)cc1Br
InChIInChI=1S/C13H12BrNO3/c1-8-2-3-10(6-11(8)14)15-7-9-4-5-18-12(9)13(16)17/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyLDIXPYYYGRNZNF-UHFFFAOYSA-N
MW310.15 g/mol
LogP3.66
Rot. Bonds4

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

3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylic acid (PubChem CID 103251357) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylic acid
PubChem CID103251357
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylic acid
SMILESCc1ccc(NCc2ccoc2C(=O)O)cc1Br
InChIInChI=1S/C13H12BrNO3/c1-8-2-3-10(6-11(8)14)15-7-9-4-5-18-12(9)13(16)17/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyLDIXPYYYGRNZNF-UHFFFAOYSA-N
XLogP3.66
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylate
CID 63332980
3-[(4-bromo-2,6-dimethylanilino)methyl]furan-2-carboxylic acid
CID 103235408
4-[(3-bromo-4-methylanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103251369
2-[4-[(3-bromo-4-methylanilino)methyl]phenyl]acetic acid
CID 103251368
3-[(4-cyanoanilino)methyl]furan-2-carboxylic acid
CID 103235612
3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]furan-2-carboxylic acid
CID 103232395
3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylic acid
CID 103268896
3-[[3-bromo-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid
CID 103252433
3-[(2-fluoro-5-methylanilino)methyl]furan-2-carboxylic acid
CID 103236587
2-bromo-6-[(3-bromo-4-methylanilino)methyl]phenol
CID 63333631
3-[(2,6-diethylanilino)methyl]furan-2-carboxylic acid
CID 103248262
3-[(2-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103264402

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylic acid (CID 103251357) is 3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylic acid is Cc1ccc(NCc2ccoc2C(=O)O)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylic acid?
The InChIKey is LDIXPYYYGRNZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-8-2-3-10(6-11(8)14)15-7-9-4-5-18-12(9)13(16)17/h2-6,15H,7H2,1H3,(H,16,17).
What are the key properties of 3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylic acid?
3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylic acid has a molecular weight of 310.15 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103251357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).