[1-oxo-1-(propylamino)propan-2-yl] 4-amino-2-chlorobenzoate

C13H17ClN2O3 — CID 61239178

IUPAC[1-oxo-1-(propylamino)propan-2-yl] 4-amino-2-chlorobenzoate
SMILESCCCNC(=O)C(C)OC(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-3-6-16-12(17)8(2)19-13(18)10-5-4-9(15)7-11(10)14/h4-5,7-8H,3,6,15H2,1-2H3,(H,16,17)
InChIKeyFTFPBLFZOMZDSA-UHFFFAOYSA-N
MW284.74 g/mol
LogP1.99
Rot. Bonds5

About [1-oxo-1-(propylamino)propan-2-yl] 4-amino-2-chlorobenzoate

[1-oxo-1-(propylamino)propan-2-yl] 4-amino-2-chlorobenzoate (PubChem CID 61239178) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is [1-oxo-1-(propylamino)propan-2-yl] 4-amino-2-chlorobenzoate.

Molecular Properties

Compound Name[1-oxo-1-(propylamino)propan-2-yl] 4-amino-2-chlorobenzoate
PubChem CID61239178
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name[1-oxo-1-(propylamino)propan-2-yl] 4-amino-2-chlorobenzoate
SMILESCCCNC(=O)C(C)OC(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-3-6-16-12(17)8(2)19-13(18)10-5-4-9(15)7-11(10)14/h4-5,7-8H,3,6,15H2,1-2H3,(H,16,17)
InChIKeyFTFPBLFZOMZDSA-UHFFFAOYSA-N
XLogP1.99
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 51.99
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-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate
CID 61321068
[1-oxo-1-(propylamino)propan-2-yl] 5-amino-2-(dimethylamino)benzoate
CID 61320669
[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate
CID 61321456
2-(4-amino-2-chlorobenzoyl)oxybutanoic acid
CID 64662601
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 8602840
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 9412610
2-(propan-2-ylamino)ethyl 4-amino-2-chlorobenzoate
CID 24835033
[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-amino-2-methylbenzoate
CID 61322293
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958783
[1-oxo-1-(propylamino)propan-2-yl] 4-amino-3-methylbenzoate
CID 61322206
[1-oxo-1-(propylamino)propan-2-yl] 4-amino-1-methylpyrrole-2-carboxylate
CID 61323051
[2-(2-methylpropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate
CID 61320883

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propylamino)propan-2-yl] 4-amino-2-chlorobenzoate?
The IUPAC name of [1-oxo-1-(propylamino)propan-2-yl] 4-amino-2-chlorobenzoate (CID 61239178) is [1-oxo-1-(propylamino)propan-2-yl] 4-amino-2-chlorobenzoate.
What is the SMILES notation for [1-oxo-1-(propylamino)propan-2-yl] 4-amino-2-chlorobenzoate?
The canonical SMILES for [1-oxo-1-(propylamino)propan-2-yl] 4-amino-2-chlorobenzoate is CCCNC(=O)C(C)OC(=O)c1ccc(N)cc1Cl.
What is the InChIKey of [1-oxo-1-(propylamino)propan-2-yl] 4-amino-2-chlorobenzoate?
The InChIKey is FTFPBLFZOMZDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-3-6-16-12(17)8(2)19-13(18)10-5-4-9(15)7-11(10)14/h4-5,7-8H,3,6,15H2,1-2H3,(H,16,17).
What are the key properties of [1-oxo-1-(propylamino)propan-2-yl] 4-amino-2-chlorobenzoate?
[1-oxo-1-(propylamino)propan-2-yl] 4-amino-2-chlorobenzoate has a molecular weight of 284.74 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propylamino)propan-2-yl] 4-amino-2-chlorobenzoate is sourced from PubChem (CID 61239178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).