[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-amino-3-chlorobenzoate

C14H19ClN2O3 — CID 78998309

IUPAC[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-amino-3-chlorobenzoate
SMILESCC(C)CNC(=O)C(C)OC(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C14H19ClN2O3/c1-8(2)7-17-13(18)9(3)20-14(19)10-4-5-12(16)11(15)6-10/h4-6,8-9H,7,16H2,1-3H3,(H,17,18)
InChIKeyXIYLXCWXXMPVQT-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.24
Rot. Bonds5

About [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-amino-3-chlorobenzoate

[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-amino-3-chlorobenzoate (PubChem CID 78998309) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-amino-3-chlorobenzoate.

Molecular Properties

Compound Name[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-amino-3-chlorobenzoate
PubChem CID78998309
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-amino-3-chlorobenzoate
SMILESCC(C)CNC(=O)C(C)OC(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C14H19ClN2O3/c1-8(2)7-17-13(18)9(3)20-14(19)10-4-5-12(16)11(15)6-10/h4-6,8-9H,7,16H2,1-3H3,(H,17,18)
InChIKeyXIYLXCWXXMPVQT-UHFFFAOYSA-N
XLogP2.24
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-amino-3-chlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 4-amino-3-chlorobenzoate
CID 78997020
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 46620382
methyl 4-amino-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoate
CID 43380135
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate
CID 8890040
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8994629
[1-oxo-1-(propylamino)propan-2-yl] 4-amino-3-methylbenzoate
CID 61322206
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959112
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569640
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 30699194
[(2R)-1-[(2-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 30594185
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864757
[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-amino-4,5-dichlorobenzoate
CID 61322559

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-amino-3-chlorobenzoate?
The IUPAC name of [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-amino-3-chlorobenzoate (CID 78998309) is [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-amino-3-chlorobenzoate.
What is the SMILES notation for [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-amino-3-chlorobenzoate?
The canonical SMILES for [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-amino-3-chlorobenzoate is CC(C)CNC(=O)C(C)OC(=O)c1ccc(N)c(Cl)c1.
What is the InChIKey of [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-amino-3-chlorobenzoate?
The InChIKey is XIYLXCWXXMPVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-8(2)7-17-13(18)9(3)20-14(19)10-4-5-12(16)11(15)6-10/h4-6,8-9H,7,16H2,1-3H3,(H,17,18).
What are the key properties of [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-amino-3-chlorobenzoate?
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-amino-3-chlorobenzoate has a molecular weight of 298.77 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-amino-3-chlorobenzoate is sourced from PubChem (CID 78998309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).