3-[[(4-bromophenyl)methylamino]methyl]furan-2-carboxylic acid

C13H12BrNO3 — CID 103234932

IUPAC3-[[(4-bromophenyl)methylamino]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1CNCc1ccc(Br)cc1
InChIInChI=1S/C13H12BrNO3/c14-11-3-1-9(2-4-11)7-15-8-10-5-6-18-12(10)13(16)17/h1-6,15H,7-8H2,(H,16,17)
InChIKeyHEMUPODBSCLKRB-UHFFFAOYSA-N
MW310.15 g/mol
LogP3.03
Rot. Bonds5

About 3-[[(4-bromophenyl)methylamino]methyl]furan-2-carboxylic acid

3-[[(4-bromophenyl)methylamino]methyl]furan-2-carboxylic acid (PubChem CID 103234932) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 3-[[(4-bromophenyl)methylamino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(4-bromophenyl)methylamino]methyl]furan-2-carboxylic acid
PubChem CID103234932
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name3-[[(4-bromophenyl)methylamino]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1CNCc1ccc(Br)cc1
InChIInChI=1S/C13H12BrNO3/c14-11-3-1-9(2-4-11)7-15-8-10-5-6-18-12(10)13(16)17/h1-6,15H,7-8H2,(H,16,17)
InChIKeyHEMUPODBSCLKRB-UHFFFAOYSA-N
XLogP3.03
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(thiophen-3-ylmethylamino)methyl]furan-2-carboxylic acid
CID 103250511
3-[[1-(4-bromophenyl)ethylamino]methyl]furan-2-carboxylic acid
CID 103245714
3-[(3-hydroxypropylamino)methyl]furan-2-carboxylic acid
CID 103238182
methyl 3-[[(4-ethylphenyl)methylamino]methyl]furan-2-carboxylate
CID 103827308
3-[(4-bromo-2,6-dimethylanilino)methyl]furan-2-carboxylic acid
CID 103235408
5-[[(4-bromophenyl)methylamino]methyl]furan-3-carboxylic acid
CID 104608030
3-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]furan-2-carboxylic acid
CID 103268076
3-[(hexylamino)methyl]furan-2-carboxylic acid
CID 103251780
3-[(cyclohexylmethylamino)methyl]furan-2-carboxylic acid
CID 103237829
3-[[[2-(ethoxymethyl)phenyl]methylamino]methyl]furan-2-carboxylic acid
CID 103240283
3-[(3-methylsulfanylpropylamino)methyl]furan-2-carboxylic acid
CID 103251997
3-[[2-(2-hydroxyethoxy)ethylamino]methyl]furan-2-carboxylic acid
CID 103248940

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-bromophenyl)methylamino]methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[[(4-bromophenyl)methylamino]methyl]furan-2-carboxylic acid (CID 103234932) is 3-[[(4-bromophenyl)methylamino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[[(4-bromophenyl)methylamino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[[(4-bromophenyl)methylamino]methyl]furan-2-carboxylic acid is O=C(O)c1occc1CNCc1ccc(Br)cc1.
What is the InChIKey of 3-[[(4-bromophenyl)methylamino]methyl]furan-2-carboxylic acid?
The InChIKey is HEMUPODBSCLKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c14-11-3-1-9(2-4-11)7-15-8-10-5-6-18-12(10)13(16)17/h1-6,15H,7-8H2,(H,16,17).
What are the key properties of 3-[[(4-bromophenyl)methylamino]methyl]furan-2-carboxylic acid?
3-[[(4-bromophenyl)methylamino]methyl]furan-2-carboxylic acid has a molecular weight of 310.15 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-bromophenyl)methylamino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103234932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).