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

C13H18BrNO2 — CID 107633896

IUPACethyl 3-(3-bromo-2-methylanilino)butanoate
SMILESCCOC(=O)CC(C)Nc1cccc(Br)c1C
InChIInChI=1S/C13H18BrNO2/c1-4-17-13(16)8-9(2)15-12-7-5-6-11(14)10(12)3/h5-7,9,15H,4,8H2,1-3H3
InChIKeyRXSOICBWISGJJQ-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.51
Rot. Bonds5

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

ethyl 3-(3-bromo-2-methylanilino)butanoate (PubChem CID 107633896) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is ethyl 3-(3-bromo-2-methylanilino)butanoate.

Molecular Properties

Compound Nameethyl 3-(3-bromo-2-methylanilino)butanoate
PubChem CID107633896
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Nameethyl 3-(3-bromo-2-methylanilino)butanoate
SMILESCCOC(=O)CC(C)Nc1cccc(Br)c1C
InChIInChI=1S/C13H18BrNO2/c1-4-17-13(16)8-9(2)15-12-7-5-6-11(14)10(12)3/h5-7,9,15H,4,8H2,1-3H3
InChIKeyRXSOICBWISGJJQ-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-(2,6-dibromoanilino)butanoate
CID 107598977
ethyl 2-(3-bromo-2-methylanilino)butanoate
CID 107633694
methyl 3-(2,3-dimethylanilino)butanoate
CID 43536788
ethyl (3R)-3-(3-bromoanilino)butanoate
CID 101375260
ethyl 3-[(3-bromoquinolin-8-yl)amino]butanoate
CID 116784151
ethyl 2-[(3-bromo-2-methylphenyl)sulfamoyl]acetate
CID 107640763
ethyl 3-[(3-bromo-2-chlorobenzoyl)amino]butanoate
CID 122136457
methyl 3-(3-chloro-2-methylanilino)butanoate
CID 43536622
4-(3-bromo-2-methylanilino)pentan-1-ol
CID 115976130
(2S)-2-amino-N-(3-bromo-2-methylphenyl)-3-methylpentanamide
CID 103832917
3-[3-bromo-2-(hydroxymethyl)anilino]butanamide
CID 115929266
ethyl 2-bromo-6-[(2-ethoxy-2-oxoethyl)amino]benzoate
CID 10592499

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromo-2-methylanilino)butanoate?
The IUPAC name of ethyl 3-(3-bromo-2-methylanilino)butanoate (CID 107633896) is ethyl 3-(3-bromo-2-methylanilino)butanoate.
What is the SMILES notation for ethyl 3-(3-bromo-2-methylanilino)butanoate?
The canonical SMILES for ethyl 3-(3-bromo-2-methylanilino)butanoate is CCOC(=O)CC(C)Nc1cccc(Br)c1C.
What is the InChIKey of ethyl 3-(3-bromo-2-methylanilino)butanoate?
The InChIKey is RXSOICBWISGJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-4-17-13(16)8-9(2)15-12-7-5-6-11(14)10(12)3/h5-7,9,15H,4,8H2,1-3H3.
What are the key properties of ethyl 3-(3-bromo-2-methylanilino)butanoate?
ethyl 3-(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 3-(3-bromo-2-methylanilino)butanoate is sourced from PubChem (CID 107633896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).