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

C14H19ClN2O3 — CID 115936129

IUPAC[1-(butylamino)-1-oxopropan-2-yl] 3-amino-2-chlorobenzoate
SMILESCCCCNC(=O)C(C)OC(=O)c1cccc(N)c1Cl
InChIInChI=1S/C14H19ClN2O3/c1-3-4-8-17-13(18)9(2)20-14(19)10-6-5-7-11(16)12(10)15/h5-7,9H,3-4,8,16H2,1-2H3,(H,17,18)
InChIKeyFSRHNTIGUOBEOT-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.38
Rot. Bonds6

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

[1-(butylamino)-1-oxopropan-2-yl] 3-amino-2-chlorobenzoate (PubChem CID 115936129) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is [1-(butylamino)-1-oxopropan-2-yl] 3-amino-2-chlorobenzoate.

Molecular Properties

Compound Name[1-(butylamino)-1-oxopropan-2-yl] 3-amino-2-chlorobenzoate
PubChem CID115936129
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name[1-(butylamino)-1-oxopropan-2-yl] 3-amino-2-chlorobenzoate
SMILESCCCCNC(=O)C(C)OC(=O)c1cccc(N)c1Cl
InChIInChI=1S/C14H19ClN2O3/c1-3-4-8-17-13(18)9(2)20-14(19)10-6-5-7-11(16)12(10)15/h5-7,9H,3-4,8,16H2,1-2H3,(H,17,18)
InChIKeyFSRHNTIGUOBEOT-UHFFFAOYSA-N
XLogP2.38
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 9412610
[1-(butylamino)-1-oxopropan-2-yl] 3-amino-4-bromobenzoate
CID 61322897
[1-oxo-1-(propylamino)propan-2-yl] 4-amino-2-chlorobenzoate
CID 61239178
1-cyanopropyl 3-amino-2-chlorobenzoate
CID 112580414
3-amino-2-chloro-N-[3-[methyl(propan-2-yl)amino]propyl]benzamide
CID 106033172
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-amino-3-chlorobenzoate
CID 24531323
3-amino-2-chloro-N-(3-ethoxypropyl)benzamide
CID 112574223
3-amino-N-butan-2-yl-N-butyl-2-chlorobenzamide
CID 112575515
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 8602840
2-(2-amino-6-chlorophenyl)sulfinyl-N-butylpropanamide
CID 81186246
[1-(3-methylbutylamino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
CID 60719924
[1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate
CID 61321068

Frequently Asked Questions

What is the IUPAC name of [1-(butylamino)-1-oxopropan-2-yl] 3-amino-2-chlorobenzoate?
The IUPAC name of [1-(butylamino)-1-oxopropan-2-yl] 3-amino-2-chlorobenzoate (CID 115936129) is [1-(butylamino)-1-oxopropan-2-yl] 3-amino-2-chlorobenzoate.
What is the SMILES notation for [1-(butylamino)-1-oxopropan-2-yl] 3-amino-2-chlorobenzoate?
The canonical SMILES for [1-(butylamino)-1-oxopropan-2-yl] 3-amino-2-chlorobenzoate is CCCCNC(=O)C(C)OC(=O)c1cccc(N)c1Cl.
What is the InChIKey of [1-(butylamino)-1-oxopropan-2-yl] 3-amino-2-chlorobenzoate?
The InChIKey is FSRHNTIGUOBEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-3-4-8-17-13(18)9(2)20-14(19)10-6-5-7-11(16)12(10)15/h5-7,9H,3-4,8,16H2,1-2H3,(H,17,18).
What are the key properties of [1-(butylamino)-1-oxopropan-2-yl] 3-amino-2-chlorobenzoate?
[1-(butylamino)-1-oxopropan-2-yl] 3-amino-2-chlorobenzoate has a molecular weight of 298.77 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(butylamino)-1-oxopropan-2-yl] 3-amino-2-chlorobenzoate is sourced from PubChem (CID 115936129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).