3-[(4-bromo-2,6-dimethylanilino)methyl]furan-2-carboxylic acid

C14H14BrNO3 — CID 103235408

IUPAC3-[(4-bromo-2,6-dimethylanilino)methyl]furan-2-carboxylic acid
SMILESCc1cc(Br)cc(C)c1NCc1ccoc1C(=O)O
InChIInChI=1S/C14H14BrNO3/c1-8-5-11(15)6-9(2)12(8)16-7-10-3-4-19-13(10)14(17)18/h3-6,16H,7H2,1-2H3,(H,17,18)
InChIKeyBNOCQXFVZMGXGO-UHFFFAOYSA-N
MW324.17 g/mol
LogP3.97
Rot. Bonds4

About 3-[(4-bromo-2,6-dimethylanilino)methyl]furan-2-carboxylic acid

3-[(4-bromo-2,6-dimethylanilino)methyl]furan-2-carboxylic acid (PubChem CID 103235408) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is 3-[(4-bromo-2,6-dimethylanilino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-bromo-2,6-dimethylanilino)methyl]furan-2-carboxylic acid
PubChem CID103235408
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name3-[(4-bromo-2,6-dimethylanilino)methyl]furan-2-carboxylic acid
SMILESCc1cc(Br)cc(C)c1NCc1ccoc1C(=O)O
InChIInChI=1S/C14H14BrNO3/c1-8-5-11(15)6-9(2)12(8)16-7-10-3-4-19-13(10)14(17)18/h3-6,16H,7H2,1-2H3,(H,17,18)
InChIKeyBNOCQXFVZMGXGO-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

3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylic acid
CID 103251357
3-[(2,6-diethylanilino)methyl]furan-2-carboxylic acid
CID 103248262
3-[[3-bromo-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid
CID 103252433
5-[(4-bromo-2,6-dimethylanilino)methyl]furan-2-carboxylic acid
CID 55205653
3-[(2-fluoro-5-methylanilino)methyl]furan-2-carboxylic acid
CID 103236587
3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylic acid
CID 103268896
3-[[(4-bromophenyl)methylamino]methyl]furan-2-carboxylic acid
CID 103234932
N-(4-bromo-2,6-dimethylphenyl)-3-methylfuran-2-carboxamide
CID 60794252
3-[[1-(4-bromophenyl)ethylamino]methyl]furan-2-carboxylic acid
CID 103245714
3-[[(2-methylpropan-2-yl)oxyamino]methyl]furan-2-carboxylic acid
CID 103261384
2-[(4-bromo-2,6-dimethylanilino)methyl]benzamide
CID 28596653
3-[(3,3-dimethylbutan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103265230

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2,6-dimethylanilino)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(4-bromo-2,6-dimethylanilino)methyl]furan-2-carboxylic acid (CID 103235408) is 3-[(4-bromo-2,6-dimethylanilino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(4-bromo-2,6-dimethylanilino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(4-bromo-2,6-dimethylanilino)methyl]furan-2-carboxylic acid is Cc1cc(Br)cc(C)c1NCc1ccoc1C(=O)O.
What is the InChIKey of 3-[(4-bromo-2,6-dimethylanilino)methyl]furan-2-carboxylic acid?
The InChIKey is BNOCQXFVZMGXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-8-5-11(15)6-9(2)12(8)16-7-10-3-4-19-13(10)14(17)18/h3-6,16H,7H2,1-2H3,(H,17,18).
What are the key properties of 3-[(4-bromo-2,6-dimethylanilino)methyl]furan-2-carboxylic acid?
3-[(4-bromo-2,6-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 3-[(4-bromo-2,6-dimethylanilino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103235408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).