ethyl 2-(2,4-dichlorophenyl)-2-(prop-2-ynylamino)acetate

C13H13Cl2NO2 — CID 55063018

IUPACethyl 2-(2,4-dichlorophenyl)-2-(prop-2-ynylamino)acetate
SMILESC#CCNC(C(=O)OCC)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl2NO2/c1-3-7-16-12(13(17)18-4-2)10-6-5-9(14)8-11(10)15/h1,5-6,8,12,16H,4,7H2,2H3
InChIKeyCWILYAVXOSYRON-UHFFFAOYSA-N
MW286.16 g/mol
LogP2.82
Rot. Bonds5

About ethyl 2-(2,4-dichlorophenyl)-2-(prop-2-ynylamino)acetate

ethyl 2-(2,4-dichlorophenyl)-2-(prop-2-ynylamino)acetate (PubChem CID 55063018) has the molecular formula C13H13Cl2NO2 and a molecular weight of 286.16 g/mol. Its IUPAC name is ethyl 2-(2,4-dichlorophenyl)-2-(prop-2-ynylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(2,4-dichlorophenyl)-2-(prop-2-ynylamino)acetate
PubChem CID55063018
Molecular FormulaC13H13Cl2NO2
Molecular Weight286.16 g/mol
Exact Mass285.03
IUPAC Nameethyl 2-(2,4-dichlorophenyl)-2-(prop-2-ynylamino)acetate
SMILESC#CCNC(C(=O)OCC)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl2NO2/c1-3-7-16-12(13(17)18-4-2)10-6-5-9(14)8-11(10)15/h1,5-6,8,12,16H,4,7H2,2H3
InChIKeyCWILYAVXOSYRON-UHFFFAOYSA-N
XLogP2.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetate
CID 81145682
ethyl 2-(cyclopropylamino)-2-(2,4-dichlorophenyl)acetate
CID 54918547
ethyl 2-(3-fluoro-4-methylphenyl)-2-(prop-2-ynylamino)acetate
CID 63648457
ethyl 2-(4-chloro-2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 114843754
ethyl 2-(prop-2-ynylamino)-2-thiophen-2-ylacetate
CID 62365133
ethyl 3-[1-(2,4-dichlorophenyl)ethylamino]propanoate
CID 43242641
methyl 2-(2,5-difluorophenyl)-2-(prop-2-ynylamino)acetate
CID 55063341
ethyl 2-(2-chloro-4-methoxyphenyl)-2-(methylamino)acetate
CID 116961334
ethyl 2-(2-bromo-5-chlorophenyl)-2-(2-methylpropylamino)acetate
CID 66156658
ethyl 4-chloro-4-(2,4-dichlorophenyl)butanoate
CID 82366891
methyl 2-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)acetate
CID 62365461
2-[1-(2,4-dichlorophenyl)ethylamino]-N-prop-2-ynylpropanamide
CID 43112448

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,4-dichlorophenyl)-2-(prop-2-ynylamino)acetate?
The IUPAC name of ethyl 2-(2,4-dichlorophenyl)-2-(prop-2-ynylamino)acetate (CID 55063018) is ethyl 2-(2,4-dichlorophenyl)-2-(prop-2-ynylamino)acetate.
What is the SMILES notation for ethyl 2-(2,4-dichlorophenyl)-2-(prop-2-ynylamino)acetate?
The canonical SMILES for ethyl 2-(2,4-dichlorophenyl)-2-(prop-2-ynylamino)acetate is C#CCNC(C(=O)OCC)c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 2-(2,4-dichlorophenyl)-2-(prop-2-ynylamino)acetate?
The InChIKey is CWILYAVXOSYRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO2/c1-3-7-16-12(13(17)18-4-2)10-6-5-9(14)8-11(10)15/h1,5-6,8,12,16H,4,7H2,2H3.
What are the key properties of ethyl 2-(2,4-dichlorophenyl)-2-(prop-2-ynylamino)acetate?
ethyl 2-(2,4-dichlorophenyl)-2-(prop-2-ynylamino)acetate has a molecular weight of 286.16 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4-dichlorophenyl)-2-(prop-2-ynylamino)acetate is sourced from PubChem (CID 55063018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).