ethyl 2-(3-bromo-2-methylanilino)butanoate

C13H18BrNO2 — CID 107633694

IUPACethyl 2-(3-bromo-2-methylanilino)butanoate
SMILESCCOC(=O)C(CC)Nc1cccc(Br)c1C
InChIInChI=1S/C13H18BrNO2/c1-4-11(13(16)17-5-2)15-12-8-6-7-10(14)9(12)3/h6-8,11,15H,4-5H2,1-3H3
InChIKeyQZNSJFQCHWHFEA-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.51
Rot. Bonds5

About ethyl 2-(3-bromo-2-methylanilino)butanoate

ethyl 2-(3-bromo-2-methylanilino)butanoate (PubChem CID 107633694) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is ethyl 2-(3-bromo-2-methylanilino)butanoate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-2-methylanilino)butanoate
PubChem CID107633694
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Nameethyl 2-(3-bromo-2-methylanilino)butanoate
SMILESCCOC(=O)C(CC)Nc1cccc(Br)c1C
InChIInChI=1S/C13H18BrNO2/c1-4-11(13(16)17-5-2)15-12-8-6-7-10(14)9(12)3/h6-8,11,15H,4-5H2,1-3H3
InChIKeyQZNSJFQCHWHFEA-UHFFFAOYSA-N
XLogP3.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(3-bromo-2-methylanilino)butanoate
CID 107633896
ethyl 2-(2-bromoanilino)pentanoate
CID 54890587
2-(3-bromo-2-methylanilino)hexanoic acid
CID 107636470
ethyl 2-(2,3-dichloroanilino)butanoate
CID 64667551
methyl 2-[3-bromo-2-(methoxymethyl)anilino]butanoate
CID 113292588
methyl 2-(3-fluoro-2-methylanilino)butanoate
CID 79118150
ethyl 2-(2-bromoanilino)-4-methoxy-4-methylpentanoate
CID 106675965
ethyl 2-(3-iodo-2-methylanilino)pentanoate
CID 114257341
2-amino-N-(3-bromo-2-methylphenyl)butanamide
CID 103794806
ethyl 2-(4-bromo-3-fluoroanilino)butanoate
CID 65437331
(2S)-2-amino-N-(3-bromo-2-methylphenyl)-3-methylpentanamide
CID 103832917
ethyl 2-(3-bromo-4-methylanilino)butanoate
CID 64669977

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-2-methylanilino)butanoate?
The IUPAC name of ethyl 2-(3-bromo-2-methylanilino)butanoate (CID 107633694) is ethyl 2-(3-bromo-2-methylanilino)butanoate.
What is the SMILES notation for ethyl 2-(3-bromo-2-methylanilino)butanoate?
The canonical SMILES for ethyl 2-(3-bromo-2-methylanilino)butanoate is CCOC(=O)C(CC)Nc1cccc(Br)c1C.
What is the InChIKey of ethyl 2-(3-bromo-2-methylanilino)butanoate?
The InChIKey is QZNSJFQCHWHFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-4-11(13(16)17-5-2)15-12-8-6-7-10(14)9(12)3/h6-8,11,15H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(3-bromo-2-methylanilino)butanoate?
ethyl 2-(3-bromo-2-methylanilino)butanoate has a molecular weight of 300.20 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-2-methylanilino)butanoate is sourced from PubChem (CID 107633694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).