methyl 2-(2,4-dibromo-5-methoxyanilino)butanoate

C12H15Br2NO3 — CID 103412141

IUPACmethyl 2-(2,4-dibromo-5-methoxyanilino)butanoate
SMILESCCC(Nc1cc(OC)c(Br)cc1Br)C(=O)OC
InChIInChI=1S/C12H15Br2NO3/c1-4-9(12(16)18-3)15-10-6-11(17-2)8(14)5-7(10)13/h5-6,9,15H,4H2,1-3H3
InChIKeyGVLXZLPDAWCLSJ-UHFFFAOYSA-N
MW381.06 g/mol
LogP3.58
Rot. Bonds5

About methyl 2-(2,4-dibromo-5-methoxyanilino)butanoate

methyl 2-(2,4-dibromo-5-methoxyanilino)butanoate (PubChem CID 103412141) has the molecular formula C12H15Br2NO3 and a molecular weight of 381.06 g/mol. Its IUPAC name is methyl 2-(2,4-dibromo-5-methoxyanilino)butanoate.

Molecular Properties

Compound Namemethyl 2-(2,4-dibromo-5-methoxyanilino)butanoate
PubChem CID103412141
Molecular FormulaC12H15Br2NO3
Molecular Weight381.06 g/mol
Exact Mass378.94
IUPAC Namemethyl 2-(2,4-dibromo-5-methoxyanilino)butanoate
SMILESCCC(Nc1cc(OC)c(Br)cc1Br)C(=O)OC
InChIInChI=1S/C12H15Br2NO3/c1-4-9(12(16)18-3)15-10-6-11(17-2)8(14)5-7(10)13/h5-6,9,15H,4H2,1-3H3
InChIKeyGVLXZLPDAWCLSJ-UHFFFAOYSA-N
XLogP3.58
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.06
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dibromo-5-methoxyanilino)butanamide
CID 103413422
2,4-dibromo-5-methoxy-N-pentan-3-ylaniline
CID 103411897
methyl 2-(2-bromo-5-chloro-4-methylanilino)butanoate
CID 113445425
(2S)-2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]butanoic acid
CID 103416237
3-(2,4-dibromo-5-methoxyanilino)-2-methylpropanoic acid
CID 103412855
2-(2,4-dibromo-5-methoxyanilino)butanenitrile
CID 103412775
2,4-dibromo-5-methoxy-N-pent-1-yn-3-ylaniline
CID 103413347
methyl 2-(4-chloro-2-methoxy-5-methylanilino)butanoate
CID 113219787
2-amino-N-(2,4-dibromo-5-methoxyphenyl)acetamide
CID 103413499
methyl 2-(4-bromo-2,3-dichloroanilino)butanoate
CID 107788119
methyl 2-[3-bromo-2-(methoxymethyl)anilino]butanoate
CID 113292588
methyl 2-(4-bromo-2-chloroanilino)butanoate
CID 115352382

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4-dibromo-5-methoxyanilino)butanoate?
The IUPAC name of methyl 2-(2,4-dibromo-5-methoxyanilino)butanoate (CID 103412141) is methyl 2-(2,4-dibromo-5-methoxyanilino)butanoate.
What is the SMILES notation for methyl 2-(2,4-dibromo-5-methoxyanilino)butanoate?
The canonical SMILES for methyl 2-(2,4-dibromo-5-methoxyanilino)butanoate is CCC(Nc1cc(OC)c(Br)cc1Br)C(=O)OC.
What is the InChIKey of methyl 2-(2,4-dibromo-5-methoxyanilino)butanoate?
The InChIKey is GVLXZLPDAWCLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO3/c1-4-9(12(16)18-3)15-10-6-11(17-2)8(14)5-7(10)13/h5-6,9,15H,4H2,1-3H3.
What are the key properties of methyl 2-(2,4-dibromo-5-methoxyanilino)butanoate?
methyl 2-(2,4-dibromo-5-methoxyanilino)butanoate has a molecular weight of 381.06 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4-dibromo-5-methoxyanilino)butanoate is sourced from PubChem (CID 103412141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).