ethyl 3-(4-bromo-3-methoxyanilino)butanoate

C13H18BrNO3 — CID 82867925

IUPACethyl 3-(4-bromo-3-methoxyanilino)butanoate
SMILESCCOC(=O)CC(C)Nc1ccc(Br)c(OC)c1
InChIInChI=1S/C13H18BrNO3/c1-4-18-13(16)7-9(2)15-10-5-6-11(14)12(8-10)17-3/h5-6,8-9,15H,4,7H2,1-3H3
InChIKeyZNWNNFBNSAIVCC-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.21
Rot. Bonds6

About ethyl 3-(4-bromo-3-methoxyanilino)butanoate

ethyl 3-(4-bromo-3-methoxyanilino)butanoate (PubChem CID 82867925) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is ethyl 3-(4-bromo-3-methoxyanilino)butanoate.

Molecular Properties

Compound Nameethyl 3-(4-bromo-3-methoxyanilino)butanoate
PubChem CID82867925
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Nameethyl 3-(4-bromo-3-methoxyanilino)butanoate
SMILESCCOC(=O)CC(C)Nc1ccc(Br)c(OC)c1
InChIInChI=1S/C13H18BrNO3/c1-4-18-13(16)7-9(2)15-10-5-6-11(14)12(8-10)17-3/h5-6,8-9,15H,4,7H2,1-3H3
InChIKeyZNWNNFBNSAIVCC-UHFFFAOYSA-N
XLogP3.21
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-bromo-3-methoxyanilino)-3-hydroxybutanoate
CID 103261940
methyl 3-(4-bromo-3-methylanilino)butanoate
CID 43536661
ethyl (3R)-3-(3-bromoanilino)butanoate
CID 101375260
2-(4-bromo-3-methoxyanilino)-N-(3-methylbutyl)propanamide
CID 82868278
ethyl 3-(2,6-dibromoanilino)butanoate
CID 107598977
4-bromo-N-heptan-4-yl-3-methoxyaniline
CID 82858432
methyl 3-[4-bromo-3-(trifluoromethyl)anilino]butanoate
CID 64853587
(2S)-2-amino-N-(4-bromo-3-methoxyphenyl)-3-methylpentanamide
CID 113314970
4-bromo-3-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534966
3-(4-bromo-3-methoxyanilino)-2-methylpropanamide
CID 82867694
2-(4-bromo-3-methoxyanilino)-3-methoxypropanoic acid
CID 103261943
(2S)-2-amino-N-(4-bromo-3-methoxyphenyl)propanamide;hydrochloride
CID 119290157

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromo-3-methoxyanilino)butanoate?
The IUPAC name of ethyl 3-(4-bromo-3-methoxyanilino)butanoate (CID 82867925) is ethyl 3-(4-bromo-3-methoxyanilino)butanoate.
What is the SMILES notation for ethyl 3-(4-bromo-3-methoxyanilino)butanoate?
The canonical SMILES for ethyl 3-(4-bromo-3-methoxyanilino)butanoate is CCOC(=O)CC(C)Nc1ccc(Br)c(OC)c1.
What is the InChIKey of ethyl 3-(4-bromo-3-methoxyanilino)butanoate?
The InChIKey is ZNWNNFBNSAIVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-4-18-13(16)7-9(2)15-10-5-6-11(14)12(8-10)17-3/h5-6,8-9,15H,4,7H2,1-3H3.
What are the key properties of ethyl 3-(4-bromo-3-methoxyanilino)butanoate?
ethyl 3-(4-bromo-3-methoxyanilino)butanoate has a molecular weight of 316.20 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromo-3-methoxyanilino)butanoate is sourced from PubChem (CID 82867925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).