5-[[(4-bromophenyl)methylamino]methyl]furan-3-carboxylic acid

C13H12BrNO3 — CID 104608030

IUPAC5-[[(4-bromophenyl)methylamino]methyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CNCc2ccc(Br)cc2)c1
InChIInChI=1S/C13H12BrNO3/c14-11-3-1-9(2-4-11)6-15-7-12-5-10(8-18-12)13(16)17/h1-5,8,15H,6-7H2,(H,16,17)
InChIKeyXFXQBUVPNDLMDT-UHFFFAOYSA-N
MW310.15 g/mol
LogP3.03
Rot. Bonds5

About 5-[[(4-bromophenyl)methylamino]methyl]furan-3-carboxylic acid

5-[[(4-bromophenyl)methylamino]methyl]furan-3-carboxylic acid (PubChem CID 104608030) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 5-[[(4-bromophenyl)methylamino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(4-bromophenyl)methylamino]methyl]furan-3-carboxylic acid
PubChem CID104608030
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name5-[[(4-bromophenyl)methylamino]methyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CNCc2ccc(Br)cc2)c1
InChIInChI=1S/C13H12BrNO3/c14-11-3-1-9(2-4-11)6-15-7-12-5-10(8-18-12)13(16)17/h1-5,8,15H,6-7H2,(H,16,17)
InChIKeyXFXQBUVPNDLMDT-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

5-[[(3-fluorophenyl)methylamino]methyl]furan-3-carboxylic acid
CID 113432447
5-[[(3-nitrophenyl)methylamino]methyl]furan-3-carboxylic acid
CID 104608875
5-[[(2-methoxy-4-pyridinyl)methylamino]methyl]furan-3-carboxylic acid
CID 104608919
methyl 5-[[(4-chlorophenyl)methylamino]methyl]furan-3-carboxylate
CID 104585879
5-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]furan-3-carboxylic acid
CID 104608825
5-[[4-bromo-2-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid
CID 104608617
5-[[2-(4-methoxyphenyl)ethylamino]methyl]furan-3-carboxylic acid
CID 104607952
3-[[(4-bromophenyl)methylamino]methyl]furan-2-carboxylic acid
CID 103234932
5-[[(2-methoxyphenyl)methylamino]methyl]furan-3-carboxylic acid
CID 104607925
5-[[(3-chloro-4-methylphenyl)methylamino]methyl]furan-3-carboxamide
CID 119049704
5-[[(5-amino-5-oxopentyl)amino]methyl]furan-3-carboxylic acid
CID 106233678
5-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]furan-3-carboxylic acid
CID 104608731

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-bromophenyl)methylamino]methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[[(4-bromophenyl)methylamino]methyl]furan-3-carboxylic acid (CID 104608030) is 5-[[(4-bromophenyl)methylamino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[[(4-bromophenyl)methylamino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[[(4-bromophenyl)methylamino]methyl]furan-3-carboxylic acid is O=C(O)c1coc(CNCc2ccc(Br)cc2)c1.
What is the InChIKey of 5-[[(4-bromophenyl)methylamino]methyl]furan-3-carboxylic acid?
The InChIKey is XFXQBUVPNDLMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c14-11-3-1-9(2-4-11)6-15-7-12-5-10(8-18-12)13(16)17/h1-5,8,15H,6-7H2,(H,16,17).
What are the key properties of 5-[[(4-bromophenyl)methylamino]methyl]furan-3-carboxylic acid?
5-[[(4-bromophenyl)methylamino]methyl]furan-3-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 5-[[(4-bromophenyl)methylamino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 104608030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).