3-bromo-4-[[ethyl(furan-2-ylmethyl)amino]methyl]benzoic acid

C15H16BrNO3 — CID 102767130

IUPAC3-bromo-4-[[ethyl(furan-2-ylmethyl)amino]methyl]benzoic acid
SMILESCCN(Cc1ccco1)Cc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C15H16BrNO3/c1-2-17(10-13-4-3-7-20-13)9-12-6-5-11(15(18)19)8-14(12)16/h3-8H,2,9-10H2,1H3,(H,18,19)
InChIKeyCTPVBXMWEQLMRG-UHFFFAOYSA-N
MW338.20 g/mol
LogP3.76
Rot. Bonds6

About 3-bromo-4-[[ethyl(furan-2-ylmethyl)amino]methyl]benzoic acid

3-bromo-4-[[ethyl(furan-2-ylmethyl)amino]methyl]benzoic acid (PubChem CID 102767130) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is 3-bromo-4-[[ethyl(furan-2-ylmethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[ethyl(furan-2-ylmethyl)amino]methyl]benzoic acid
PubChem CID102767130
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Name3-bromo-4-[[ethyl(furan-2-ylmethyl)amino]methyl]benzoic acid
SMILESCCN(Cc1ccco1)Cc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C15H16BrNO3/c1-2-17(10-13-4-3-7-20-13)9-12-6-5-11(15(18)19)8-14(12)16/h3-8H,2,9-10H2,1H3,(H,18,19)
InChIKeyCTPVBXMWEQLMRG-UHFFFAOYSA-N
XLogP3.76
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid
CID 102767025
3-bromo-4-[(furan-2-ylmethylamino)methyl]benzoic acid
CID 103235131
1-(3-bromo-4-methoxyphenyl)-2-[ethyl(furan-2-ylmethyl)amino]ethanone
CID 62036819
3-bromo-4-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid
CID 102767285
2-[ethyl(furan-2-ylmethyl)amino]-1-phenylethanone
CID 62037006
5-[[ethyl(furan-2-ylmethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid
CID 61423513
3-amino-4-[ethyl(furan-2-ylmethyl)amino]benzoic acid
CID 61421271
3-bromo-4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzoic acid
CID 103246842
4-[[ethyl(furan-2-ylmethyl)amino]methyl]-3-fluoroaniline
CID 64770417
2-[ethyl(furan-2-ylmethyl)amino]-1-(4-ethylphenyl)ethanone
CID 62036997
2-[[ethyl(furan-2-ylmethyl)amino]methyl]-2-methylbutanoic acid
CID 55055367
1-[ethyl(furan-2-ylmethyl)amino]-3-methylbutan-2-one
CID 79395471

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[ethyl(furan-2-ylmethyl)amino]methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[[ethyl(furan-2-ylmethyl)amino]methyl]benzoic acid (CID 102767130) is 3-bromo-4-[[ethyl(furan-2-ylmethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[ethyl(furan-2-ylmethyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[[ethyl(furan-2-ylmethyl)amino]methyl]benzoic acid is CCN(Cc1ccco1)Cc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[[ethyl(furan-2-ylmethyl)amino]methyl]benzoic acid?
The InChIKey is CTPVBXMWEQLMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-2-17(10-13-4-3-7-20-13)9-12-6-5-11(15(18)19)8-14(12)16/h3-8H,2,9-10H2,1H3,(H,18,19).
What are the key properties of 3-bromo-4-[[ethyl(furan-2-ylmethyl)amino]methyl]benzoic acid?
3-bromo-4-[[ethyl(furan-2-ylmethyl)amino]methyl]benzoic acid has a molecular weight of 338.20 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[ethyl(furan-2-ylmethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 102767130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).