2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]furan-3-carboxylic acid

C14H13Cl2NO3 — CID 103233958

IUPAC2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]furan-3-carboxylic acid
SMILESCC(NCc1occc1C(=O)O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H13Cl2NO3/c1-8(10-3-2-9(15)6-12(10)16)17-7-13-11(14(18)19)4-5-20-13/h2-6,8,17H,7H2,1H3,(H,18,19)
InChIKeyWREBETXXBQSEBG-UHFFFAOYSA-N
MW314.17 g/mol
LogP4.14
Rot. Bonds5

About 2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]furan-3-carboxylic acid

2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]furan-3-carboxylic acid (PubChem CID 103233958) has the molecular formula C14H13Cl2NO3 and a molecular weight of 314.17 g/mol. Its IUPAC name is 2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]furan-3-carboxylic acid
PubChem CID103233958
Molecular FormulaC14H13Cl2NO3
Molecular Weight314.17 g/mol
Exact Mass313.03
IUPAC Name2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]furan-3-carboxylic acid
SMILESCC(NCc1occc1C(=O)O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H13Cl2NO3/c1-8(10-3-2-9(15)6-12(10)16)17-7-13-11(14(18)19)4-5-20-13/h2-6,8,17H,7H2,1H3,(H,18,19)
InChIKeyWREBETXXBQSEBG-UHFFFAOYSA-N
XLogP4.14
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103257184
2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103259172
2-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103259212
2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103257628
2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]furan-3-carboxylic acid
CID 103243980
5-[[1-(2,4-dichlorophenyl)ethylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 103233967
2-[(1-thiophen-3-ylethylamino)methyl]furan-3-carboxylic acid
CID 103249719
2-bromo-N-[1-(2,4-dichlorophenyl)ethyl]furan-3-carboxamide
CID 106852526
2-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103258081
(1S)-N-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)ethanamine
CID 11738554
2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 103265787
2-[(heptan-2-ylamino)methyl]furan-3-carboxylic acid
CID 103247314

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]furan-3-carboxylic acid (CID 103233958) is 2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]furan-3-carboxylic acid is CC(NCc1occc1C(=O)O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]furan-3-carboxylic acid?
The InChIKey is WREBETXXBQSEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO3/c1-8(10-3-2-9(15)6-12(10)16)17-7-13-11(14(18)19)4-5-20-13/h2-6,8,17H,7H2,1H3,(H,18,19).
What are the key properties of 2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]furan-3-carboxylic acid?
2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]furan-3-carboxylic acid has a molecular weight of 314.17 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103233958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).