ethyl 4-(2-amino-4-fluoro-5-methylanilino)butanoate

C13H19FN2O2 — CID 103590466

IUPACethyl 4-(2-amino-4-fluoro-5-methylanilino)butanoate
SMILESCCOC(=O)CCCNc1cc(C)c(F)cc1N
InChIInChI=1S/C13H19FN2O2/c1-3-18-13(17)5-4-6-16-12-7-9(2)10(14)8-11(12)15/h7-8,16H,3-6,15H2,1-2H3
InChIKeyYFLDDOPTCXEPDH-UHFFFAOYSA-N
MW254.30 g/mol
LogP2.47
Rot. Bonds6

About ethyl 4-(2-amino-4-fluoro-5-methylanilino)butanoate

ethyl 4-(2-amino-4-fluoro-5-methylanilino)butanoate (PubChem CID 103590466) has the molecular formula C13H19FN2O2 and a molecular weight of 254.30 g/mol. Its IUPAC name is ethyl 4-(2-amino-4-fluoro-5-methylanilino)butanoate.

Molecular Properties

Compound Nameethyl 4-(2-amino-4-fluoro-5-methylanilino)butanoate
PubChem CID103590466
Molecular FormulaC13H19FN2O2
Molecular Weight254.30 g/mol
Exact Mass254.14
IUPAC Nameethyl 4-(2-amino-4-fluoro-5-methylanilino)butanoate
SMILESCCOC(=O)CCCNc1cc(C)c(F)cc1N
InChIInChI=1S/C13H19FN2O2/c1-3-18-13(17)5-4-6-16-12-7-9(2)10(14)8-11(12)15/h7-8,16H,3-6,15H2,1-2H3
InChIKeyYFLDDOPTCXEPDH-UHFFFAOYSA-N
XLogP2.47
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 52.47
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

3-(2-amino-4-fluoro-5-methylanilino)propanamide
CID 103589966
ethyl 4-(2-amino-4-chloroanilino)butanoate
CID 64575580
4-fluoro-1-N-hexyl-5-methylbenzene-1,2-diamine
CID 103590438
ethyl 4-(4-amino-2-methylanilino)butanoate
CID 58596159
methyl 4-(2,5-difluoro-4-methylanilino)butanoate
CID 103585526
3-(2-amino-4-fluoro-5-methylanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 103590704
ethyl 4-(6-amino-2,3-difluoroanilino)butanoate
CID 64576159
ethyl 4-(2-amino-4-cyanoanilino)butanoate
CID 64577491
ethyl 4-[2-fluoro-4-(trifluoromethyl)anilino]butanoate
CID 107303292
ethyl 4-(3,5-difluoro-2-nitroanilino)butanoate
CID 115507456
1-(2-amino-4-fluoro-5-methylanilino)-2-methylpropan-2-ol
CID 103590481
ethyl 4-[(6-fluoropyrimidin-4-yl)amino]butanoate
CID 115417070

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-4-fluoro-5-methylanilino)butanoate?
The IUPAC name of ethyl 4-(2-amino-4-fluoro-5-methylanilino)butanoate (CID 103590466) is ethyl 4-(2-amino-4-fluoro-5-methylanilino)butanoate.
What is the SMILES notation for ethyl 4-(2-amino-4-fluoro-5-methylanilino)butanoate?
The canonical SMILES for ethyl 4-(2-amino-4-fluoro-5-methylanilino)butanoate is CCOC(=O)CCCNc1cc(C)c(F)cc1N.
What is the InChIKey of ethyl 4-(2-amino-4-fluoro-5-methylanilino)butanoate?
The InChIKey is YFLDDOPTCXEPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2/c1-3-18-13(17)5-4-6-16-12-7-9(2)10(14)8-11(12)15/h7-8,16H,3-6,15H2,1-2H3.
What are the key properties of ethyl 4-(2-amino-4-fluoro-5-methylanilino)butanoate?
ethyl 4-(2-amino-4-fluoro-5-methylanilino)butanoate has a molecular weight of 254.30 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-4-fluoro-5-methylanilino)butanoate is sourced from PubChem (CID 103590466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).