3-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzoic acid

C13H13ClN2O3 — CID 114182553

IUPAC3-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzoic acid
SMILESCc1cnc(C(C)Nc2ccc(C(=O)O)cc2Cl)o1
InChIInChI=1S/C13H13ClN2O3/c1-7-6-15-12(19-7)8(2)16-11-4-3-9(13(17)18)5-10(11)14/h3-6,8,16H,1-2H3,(H,17,18)
InChIKeyNBEKRANRHDEKJP-UHFFFAOYSA-N
MW280.71 g/mol
LogP3.51
Rot. Bonds4

About 3-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzoic acid

3-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzoic acid (PubChem CID 114182553) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 3-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzoic acid
PubChem CID114182553
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name3-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzoic acid
SMILESCc1cnc(C(C)Nc2ccc(C(=O)O)cc2Cl)o1
InChIInChI=1S/C13H13ClN2O3/c1-7-6-15-12(19-7)8(2)16-11-4-3-9(13(17)18)5-10(11)14/h3-6,8,16H,1-2H3,(H,17,18)
InChIKeyNBEKRANRHDEKJP-UHFFFAOYSA-N
XLogP3.51
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzenecarbothioamide
CID 106388558
4-chloro-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzoic acid
CID 106389853
3-chloro-4-hydroxy-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzamide
CID 103950224
3-chloro-4-(1-phenylethylamino)benzoic acid
CID 63088121
3-chloro-4-(1-pyridin-2-ylethylamino)benzoic acid
CID 63086633
3-chloro-4-[1-(furan-2-yl)ethylamino]benzoic acid
CID 55182379
3-chloro-4-(3-methylbutan-2-ylamino)benzoic acid
CID 63088614
2-fluoro-1-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,4-diamine
CID 106387593
3-amino-N-ethyl-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzamide
CID 106387707
4-chloro-2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,2-diamine
CID 114182279
5-[1-(5-methyl-1,3-oxazol-2-yl)ethylcarbamoyl]pyridine-2-carboxylic acid
CID 106389573
3-chloro-4-(1-thiophen-3-ylethylamino)benzoic acid
CID 63087825

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzoic acid?
The IUPAC name of 3-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzoic acid (CID 114182553) is 3-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzoic acid?
The canonical SMILES for 3-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzoic acid is Cc1cnc(C(C)Nc2ccc(C(=O)O)cc2Cl)o1.
What is the InChIKey of 3-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzoic acid?
The InChIKey is NBEKRANRHDEKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-7-6-15-12(19-7)8(2)16-11-4-3-9(13(17)18)5-10(11)14/h3-6,8,16H,1-2H3,(H,17,18).
What are the key properties of 3-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzoic acid?
3-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzoic acid has a molecular weight of 280.71 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzoic acid is sourced from PubChem (CID 114182553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).