[1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate

C12H15ClN2O3 — CID 61321068

IUPAC[1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate
SMILESCCNC(=O)C(C)OC(=O)c1cc(N)ccc1Cl
InChIInChI=1S/C12H15ClN2O3/c1-3-15-11(16)7(2)18-12(17)9-6-8(14)4-5-10(9)13/h4-7H,3,14H2,1-2H3,(H,15,16)
InChIKeyLFPJJGDLKRUOST-UHFFFAOYSA-N
MW270.72 g/mol
LogP1.60
Rot. Bonds4

About [1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate

[1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate (PubChem CID 61321068) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is [1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate.

Molecular Properties

Compound Name[1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate
PubChem CID61321068
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name[1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate
SMILESCCNC(=O)C(C)OC(=O)c1cc(N)ccc1Cl
InChIInChI=1S/C12H15ClN2O3/c1-3-15-11(16)7(2)18-12(17)9-6-8(14)4-5-10(9)13/h4-7H,3,14H2,1-2H3,(H,15,16)
InChIKeyLFPJJGDLKRUOST-UHFFFAOYSA-N
XLogP1.60
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate
CID 61321456
[1-oxo-1-(propylamino)propan-2-yl] 4-amino-2-chlorobenzoate
CID 61239178
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 9412610
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 8602840
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 9414718
[1-oxo-1-(propylamino)propan-2-yl] 5-amino-2-(dimethylamino)benzoate
CID 61320669
[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-amino-2-methylbenzoate
CID 61322293
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate
CID 27695690
methyl 5-amino-2-chlorobenzoate
CID 5200412
2-(5-amino-2-chlorophenyl)sulfanyl-N-ethylpropanamide
CID 79133360
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
CID 8638501
[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-amino-2-fluorobenzoate
CID 61315810

Frequently Asked Questions

What is the IUPAC name of [1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate?
The IUPAC name of [1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate (CID 61321068) is [1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate.
What is the SMILES notation for [1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate?
The canonical SMILES for [1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate is CCNC(=O)C(C)OC(=O)c1cc(N)ccc1Cl.
What is the InChIKey of [1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate?
The InChIKey is LFPJJGDLKRUOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-3-15-11(16)7(2)18-12(17)9-6-8(14)4-5-10(9)13/h4-7H,3,14H2,1-2H3,(H,15,16).
What are the key properties of [1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate?
[1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate has a molecular weight of 270.72 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate is sourced from PubChem (CID 61321068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).