ethyl 2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-oxoacetate

C13H16BrNO3 — CID 115142069

IUPACethyl 2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCCc1cc(Br)ccc1C
InChIInChI=1S/C13H16BrNO3/c1-3-18-13(17)12(16)15-7-6-10-8-11(14)5-4-9(10)2/h4-5,8H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyBAMLYHRJJDTEHZ-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.98
Rot. Bonds4

About ethyl 2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-oxoacetate

ethyl 2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-oxoacetate (PubChem CID 115142069) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is ethyl 2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-oxoacetate
PubChem CID115142069
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Nameethyl 2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCCc1cc(Br)ccc1C
InChIInChI=1S/C13H16BrNO3/c1-3-18-13(17)12(16)15-7-6-10-8-11(14)5-4-9(10)2/h4-5,8H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyBAMLYHRJJDTEHZ-UHFFFAOYSA-N
XLogP1.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoacetate
CID 115141965
2-[2-(5-bromo-2-methylphenyl)ethylcarbamoyl]butanoic acid
CID 115186061
methyl 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-2-oxoacetate
CID 115142532
2-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]-3-oxopropanoic acid
CID 115179465
1-amino-N-[2-(5-bromo-2-methylphenyl)ethyl]cyclopropane-1-carboxamide
CID 115189978
ethyl N-[2-(5-bromo-2-fluorophenyl)ethyl]carbamate
CID 110792453
4-amino-N-[2-(5-bromo-2-methylphenyl)ethyl]cyclohexane-1-carboxamide
CID 115150582
ethyl 3-[(5-bromo-2-methylphenyl)methylamino]-3-oxopropanoate
CID 115138564
N-[2-(5-bromo-2-methylphenyl)ethyl]-4-oxopentanamide
CID 115176955
4-amino-N-[2-(5-bromo-2-methylphenyl)ethyl]-3-methylbutanamide
CID 115156460
4-amino-N-[2-(5-bromo-2-methylphenyl)ethyl]-4-methylpentanamide
CID 115157613
ethyl 2-[4-bromo-2-(fluoromethyl)anilino]-2-oxoacetate
CID 118494452

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-oxoacetate (CID 115142069) is ethyl 2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-oxoacetate is CCOC(=O)C(=O)NCCc1cc(Br)ccc1C.
What is the InChIKey of ethyl 2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-oxoacetate?
The InChIKey is BAMLYHRJJDTEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-3-18-13(17)12(16)15-7-6-10-8-11(14)5-4-9(10)2/h4-5,8H,3,6-7H2,1-2H3,(H,15,16).
What are the key properties of ethyl 2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-oxoacetate?
ethyl 2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-oxoacetate has a molecular weight of 314.18 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-oxoacetate is sourced from PubChem (CID 115142069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).