3-chloro-4-[1-(furan-2-yl)ethylamino]benzoic acid

C13H12ClNO3 — CID 55182379

IUPAC3-chloro-4-[1-(furan-2-yl)ethylamino]benzoic acid
SMILESCC(Nc1ccc(C(=O)O)cc1Cl)c1ccco1
InChIInChI=1S/C13H12ClNO3/c1-8(12-3-2-6-18-12)15-11-5-4-9(13(16)17)7-10(11)14/h2-8,15H,1H3,(H,16,17)
InChIKeyIWEUJXFHDSMGCP-UHFFFAOYSA-N
MW265.70 g/mol
LogP3.80
Rot. Bonds4

About 3-chloro-4-[1-(furan-2-yl)ethylamino]benzoic acid

3-chloro-4-[1-(furan-2-yl)ethylamino]benzoic acid (PubChem CID 55182379) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is 3-chloro-4-[1-(furan-2-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[1-(furan-2-yl)ethylamino]benzoic acid
PubChem CID55182379
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Name3-chloro-4-[1-(furan-2-yl)ethylamino]benzoic acid
SMILESCC(Nc1ccc(C(=O)O)cc1Cl)c1ccco1
InChIInChI=1S/C13H12ClNO3/c1-8(12-3-2-6-18-12)15-11-5-4-9(13(16)17)7-10(11)14/h2-8,15H,1H3,(H,16,17)
InChIKeyIWEUJXFHDSMGCP-UHFFFAOYSA-N
XLogP3.80
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-(1-phenylethylamino)benzoic acid
CID 63088121
3-chloro-4-(3-methylbutan-2-ylamino)benzoic acid
CID 63088614
2-chloro-N-[1-(furan-2-yl)ethyl]-4-(trifluoromethyl)aniline
CID 43714604
3-chloro-4-(1-pyridin-2-ylethylamino)benzoic acid
CID 63086633
3-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzoic acid
CID 114182553
3,4-dichloro-N-[(1S)-1-(furan-2-yl)ethyl]benzamide
CID 7995956
3-chloro-4-(1-thiophen-3-ylethylamino)benzoic acid
CID 63087825
2,3-difluoro-4-[1-(furan-2-yl)ethylamino]benzoic acid
CID 79838073
3-amino-4-[1-(furan-2-yl)ethylamino]-N-methylbenzamide
CID 82989046
3-chloro-4-(pentan-3-ylamino)benzoic acid
CID 63087281
3-[[(1R)-1-(furan-2-yl)ethyl]carbamoyl]benzoic acid
CID 51704043
3-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
CID 79245289

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-(furan-2-yl)ethylamino]benzoic acid?
The IUPAC name of 3-chloro-4-[1-(furan-2-yl)ethylamino]benzoic acid (CID 55182379) is 3-chloro-4-[1-(furan-2-yl)ethylamino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[1-(furan-2-yl)ethylamino]benzoic acid?
The canonical SMILES for 3-chloro-4-[1-(furan-2-yl)ethylamino]benzoic acid is CC(Nc1ccc(C(=O)O)cc1Cl)c1ccco1.
What is the InChIKey of 3-chloro-4-[1-(furan-2-yl)ethylamino]benzoic acid?
The InChIKey is IWEUJXFHDSMGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-8(12-3-2-6-18-12)15-11-5-4-9(13(16)17)7-10(11)14/h2-8,15H,1H3,(H,16,17).
What are the key properties of 3-chloro-4-[1-(furan-2-yl)ethylamino]benzoic acid?
3-chloro-4-[1-(furan-2-yl)ethylamino]benzoic acid has a molecular weight of 265.70 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-(furan-2-yl)ethylamino]benzoic acid is sourced from PubChem (CID 55182379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).