5-[(4-bromo-3,5-dimethylanilino)methyl]furan-2-carboxylic acid

C14H14BrNO3 — CID 107572270

IUPAC5-[(4-bromo-3,5-dimethylanilino)methyl]furan-2-carboxylic acid
SMILESCc1cc(NCc2ccc(C(=O)O)o2)cc(C)c1Br
InChIInChI=1S/C14H14BrNO3/c1-8-5-10(6-9(2)13(8)15)16-7-11-3-4-12(19-11)14(17)18/h3-6,16H,7H2,1-2H3,(H,17,18)
InChIKeyMWESHFUDTDPDOY-UHFFFAOYSA-N
MW324.17 g/mol
LogP3.97
Rot. Bonds4

About 5-[(4-bromo-3,5-dimethylanilino)methyl]furan-2-carboxylic acid

5-[(4-bromo-3,5-dimethylanilino)methyl]furan-2-carboxylic acid (PubChem CID 107572270) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is 5-[(4-bromo-3,5-dimethylanilino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-bromo-3,5-dimethylanilino)methyl]furan-2-carboxylic acid
PubChem CID107572270
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name5-[(4-bromo-3,5-dimethylanilino)methyl]furan-2-carboxylic acid
SMILESCc1cc(NCc2ccc(C(=O)O)o2)cc(C)c1Br
InChIInChI=1S/C14H14BrNO3/c1-8-5-10(6-9(2)13(8)15)16-7-11-3-4-12(19-11)14(17)18/h3-6,16H,7H2,1-2H3,(H,17,18)
InChIKeyMWESHFUDTDPDOY-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

Analyze 5-[(4-bromo-3,5-dimethylanilino)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

5-[(4-bromo-2,6-dimethylanilino)methyl]furan-2-carboxylic acid
CID 55205653
4-bromo-N-[(5-bromofuran-2-yl)methyl]-3,5-dimethylaniline
CID 107571841
5-[(4-acetamido-3-methylanilino)methyl]furan-2-carboxylic acid
CID 63316911
5-[(2,6-dimethylanilino)methyl]furan-2-carboxylic acid
CID 82096130
5-[[(6-bromo-3-pyridinyl)amino]methyl]furan-2-carboxylic acid
CID 114051655
5-[(thiophen-3-ylamino)methyl]furan-2-carboxylic acid
CID 66350799
5-[(4-bromo-2,5-difluoroanilino)methyl]furan-2-carboxylic acid
CID 107609997
5-[(4-benzylanilino)methyl]furan-2-carboxylic acid
CID 10018085
5-[[3-(hydroxymethyl)anilino]methyl]furan-2-carboxylic acid
CID 63316697
2-(4-bromo-3,5-dimethylanilino)acetic acid
CID 107573485
5-[(4-propan-2-yloxyanilino)methyl]furan-2-carboxylic acid
CID 63316777
5-[(2-chloro-3-methylanilino)methyl]furan-2-carboxylic acid
CID 114250964

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3,5-dimethylanilino)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(4-bromo-3,5-dimethylanilino)methyl]furan-2-carboxylic acid (CID 107572270) is 5-[(4-bromo-3,5-dimethylanilino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(4-bromo-3,5-dimethylanilino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(4-bromo-3,5-dimethylanilino)methyl]furan-2-carboxylic acid is Cc1cc(NCc2ccc(C(=O)O)o2)cc(C)c1Br.
What is the InChIKey of 5-[(4-bromo-3,5-dimethylanilino)methyl]furan-2-carboxylic acid?
The InChIKey is MWESHFUDTDPDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-8-5-10(6-9(2)13(8)15)16-7-11-3-4-12(19-11)14(17)18/h3-6,16H,7H2,1-2H3,(H,17,18).
What are the key properties of 5-[(4-bromo-3,5-dimethylanilino)methyl]furan-2-carboxylic acid?
5-[(4-bromo-3,5-dimethylanilino)methyl]furan-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 5-[(4-bromo-3,5-dimethylanilino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 107572270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).