[3-(methylamino)-3-oxopropyl] 5-amino-2-chlorobenzoate

C11H13ClN2O3 — CID 62326124

IUPAC[3-(methylamino)-3-oxopropyl] 5-amino-2-chlorobenzoate
SMILESCNC(=O)CCOC(=O)c1cc(N)ccc1Cl
InChIInChI=1S/C11H13ClN2O3/c1-14-10(15)4-5-17-11(16)8-6-7(13)2-3-9(8)12/h2-3,6H,4-5,13H2,1H3,(H,14,15)
InChIKeyIGLXELHPSQLODM-UHFFFAOYSA-N
MW256.69 g/mol
LogP1.22
Rot. Bonds4

About [3-(methylamino)-3-oxopropyl] 5-amino-2-chlorobenzoate

[3-(methylamino)-3-oxopropyl] 5-amino-2-chlorobenzoate (PubChem CID 62326124) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is [3-(methylamino)-3-oxopropyl] 5-amino-2-chlorobenzoate.

Molecular Properties

Compound Name[3-(methylamino)-3-oxopropyl] 5-amino-2-chlorobenzoate
PubChem CID62326124
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name[3-(methylamino)-3-oxopropyl] 5-amino-2-chlorobenzoate
SMILESCNC(=O)CCOC(=O)c1cc(N)ccc1Cl
InChIInChI=1S/C11H13ClN2O3/c1-14-10(15)4-5-17-11(16)8-6-7(13)2-3-9(8)12/h2-3,6H,4-5,13H2,1H3,(H,14,15)
InChIKeyIGLXELHPSQLODM-UHFFFAOYSA-N
XLogP1.22
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 51.22
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

[3-(methylamino)-3-oxopropyl] 5-amino-2-methoxybenzoate
CID 55060431
2-methylsulfanylethyl 5-amino-2-chlorobenzoate
CID 115898057
methyl 5-amino-2-chlorobenzoate
CID 5200412
[3-(methylamino)-3-oxopropyl] 4-amino-3-chlorobenzoate
CID 82786855
2-propoxyethyl 5-amino-2-chlorobenzoate
CID 63686521
5-amino-2-chloro-N-methyl-N-[3-(methylamino)-3-oxopropyl]benzamide
CID 106913729
ethoxymethyl 5-amino-2-chlorobenzoate
CID 65369551
[3-(methylamino)-3-oxopropyl] 4,5-dichloro-1H-pyrrole-2-carboxylate
CID 71978770
[3-(ethylamino)-3-oxopropyl] 5-amino-2,3-dichlorobenzoate
CID 107199189
2-hydroxyethyl 4-amino-2-chlorobenzoate
CID 61322216
3-phenylpropyl 5-amino-2-chlorobenzoate
CID 61322590
[3-(methylamino)-3-oxopropyl] 3-amino-2-bromobenzoate
CID 113367175

Frequently Asked Questions

What is the IUPAC name of [3-(methylamino)-3-oxopropyl] 5-amino-2-chlorobenzoate?
The IUPAC name of [3-(methylamino)-3-oxopropyl] 5-amino-2-chlorobenzoate (CID 62326124) is [3-(methylamino)-3-oxopropyl] 5-amino-2-chlorobenzoate.
What is the SMILES notation for [3-(methylamino)-3-oxopropyl] 5-amino-2-chlorobenzoate?
The canonical SMILES for [3-(methylamino)-3-oxopropyl] 5-amino-2-chlorobenzoate is CNC(=O)CCOC(=O)c1cc(N)ccc1Cl.
What is the InChIKey of [3-(methylamino)-3-oxopropyl] 5-amino-2-chlorobenzoate?
The InChIKey is IGLXELHPSQLODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-14-10(15)4-5-17-11(16)8-6-7(13)2-3-9(8)12/h2-3,6H,4-5,13H2,1H3,(H,14,15).
What are the key properties of [3-(methylamino)-3-oxopropyl] 5-amino-2-chlorobenzoate?
[3-(methylamino)-3-oxopropyl] 5-amino-2-chlorobenzoate has a molecular weight of 256.69 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylamino)-3-oxopropyl] 5-amino-2-chlorobenzoate is sourced from PubChem (CID 62326124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).