methyl 2-(2-bromo-5-chloro-4-methylanilino)butanoate

C12H15BrClNO2 — CID 113445425

IUPACmethyl 2-(2-bromo-5-chloro-4-methylanilino)butanoate
SMILESCCC(Nc1cc(Cl)c(C)cc1Br)C(=O)OC
InChIInChI=1S/C12H15BrClNO2/c1-4-10(12(16)17-3)15-11-6-9(14)7(2)5-8(11)13/h5-6,10,15H,4H2,1-3H3
InChIKeyNNSOTNNALOMDMD-UHFFFAOYSA-N
MW320.61 g/mol
LogP3.77
Rot. Bonds4

About methyl 2-(2-bromo-5-chloro-4-methylanilino)butanoate

methyl 2-(2-bromo-5-chloro-4-methylanilino)butanoate (PubChem CID 113445425) has the molecular formula C12H15BrClNO2 and a molecular weight of 320.61 g/mol. Its IUPAC name is methyl 2-(2-bromo-5-chloro-4-methylanilino)butanoate.

Molecular Properties

Compound Namemethyl 2-(2-bromo-5-chloro-4-methylanilino)butanoate
PubChem CID113445425
Molecular FormulaC12H15BrClNO2
Molecular Weight320.61 g/mol
Exact Mass319.00
IUPAC Namemethyl 2-(2-bromo-5-chloro-4-methylanilino)butanoate
SMILESCCC(Nc1cc(Cl)c(C)cc1Br)C(=O)OC
InChIInChI=1S/C12H15BrClNO2/c1-4-10(12(16)17-3)15-11-6-9(14)7(2)5-8(11)13/h5-6,10,15H,4H2,1-3H3
InChIKeyNNSOTNNALOMDMD-UHFFFAOYSA-N
XLogP3.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.61
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(4-chloro-2-methoxy-5-methylanilino)butanoate
CID 113219787
methyl 2-(2,4-dibromo-5-methoxyanilino)butanoate
CID 103412141
methyl 2-(4-bromo-2-chloroanilino)butanoate
CID 115352382
2-bromo-N-butan-2-yl-5-chloro-4-methylaniline
CID 104722467
methyl 2-(4-bromo-2,3-dichloroanilino)butanoate
CID 107788119
(2S)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)butanamide
CID 104723589
(2R)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)butanamide
CID 104723691
3-(2-bromo-5-chloro-4-methylanilino)-2-methylpropanamide
CID 104723467
2-(4-chloro-2-methoxy-5-methylanilino)butanamide
CID 55133159
2-(2-bromo-5-chloro-4-methylanilino)butanenitrile
CID 104723532
2-bromo-5-chloro-4-methyl-N-(5-methylheptan-3-yl)aniline
CID 104722479
methyl 2-bromo-3-(2,5-dichloro-4-methylanilino)propanoate
CID 103265018

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromo-5-chloro-4-methylanilino)butanoate?
The IUPAC name of methyl 2-(2-bromo-5-chloro-4-methylanilino)butanoate (CID 113445425) is methyl 2-(2-bromo-5-chloro-4-methylanilino)butanoate.
What is the SMILES notation for methyl 2-(2-bromo-5-chloro-4-methylanilino)butanoate?
The canonical SMILES for methyl 2-(2-bromo-5-chloro-4-methylanilino)butanoate is CCC(Nc1cc(Cl)c(C)cc1Br)C(=O)OC.
What is the InChIKey of methyl 2-(2-bromo-5-chloro-4-methylanilino)butanoate?
The InChIKey is NNSOTNNALOMDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO2/c1-4-10(12(16)17-3)15-11-6-9(14)7(2)5-8(11)13/h5-6,10,15H,4H2,1-3H3.
What are the key properties of methyl 2-(2-bromo-5-chloro-4-methylanilino)butanoate?
methyl 2-(2-bromo-5-chloro-4-methylanilino)butanoate has a molecular weight of 320.61 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromo-5-chloro-4-methylanilino)butanoate is sourced from PubChem (CID 113445425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).