methyl 2-(3-bromo-4-chloroanilino)-4-methoxy-3-methylbutanoate

C13H17BrClNO3 — CID 116501974

IUPACmethyl 2-(3-bromo-4-chloroanilino)-4-methoxy-3-methylbutanoate
SMILESCOCC(C)C(Nc1ccc(Cl)c(Br)c1)C(=O)OC
InChIInChI=1S/C13H17BrClNO3/c1-8(7-18-2)12(13(17)19-3)16-9-4-5-11(15)10(14)6-9/h4-6,8,12,16H,7H2,1-3H3
InChIKeyHVTKAOLYMMEAQP-UHFFFAOYSA-N
MW350.64 g/mol
LogP3.34
Rot. Bonds6

About methyl 2-(3-bromo-4-chloroanilino)-4-methoxy-3-methylbutanoate

methyl 2-(3-bromo-4-chloroanilino)-4-methoxy-3-methylbutanoate (PubChem CID 116501974) has the molecular formula C13H17BrClNO3 and a molecular weight of 350.64 g/mol. Its IUPAC name is methyl 2-(3-bromo-4-chloroanilino)-4-methoxy-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-4-chloroanilino)-4-methoxy-3-methylbutanoate
PubChem CID116501974
Molecular FormulaC13H17BrClNO3
Molecular Weight350.64 g/mol
Exact Mass349.01
IUPAC Namemethyl 2-(3-bromo-4-chloroanilino)-4-methoxy-3-methylbutanoate
SMILESCOCC(C)C(Nc1ccc(Cl)c(Br)c1)C(=O)OC
InChIInChI=1S/C13H17BrClNO3/c1-8(7-18-2)12(13(17)19-3)16-9-4-5-11(15)10(14)6-9/h4-6,8,12,16H,7H2,1-3H3
InChIKeyHVTKAOLYMMEAQP-UHFFFAOYSA-N
XLogP3.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.64
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(4-chloroanilino)-4-methoxy-3-methylbutanoate
CID 116502045
ethyl 2-(4-bromoanilino)-4-methoxy-3-methylbutanoate
CID 116502034
ethyl 2-(3-chloroanilino)-4-methoxy-3-methylbutanoate
CID 116502017
methyl 2-(4-chloroanilino)-3-methylpentanoate
CID 61319355
methyl 2-(3-bromo-4-chlorophenyl)propanoate
CID 105426693
2-(3-chloroanilino)-4-methoxy-3-methylbutanoic acid
CID 116502016
2-N-(4-bromo-3-chlorophenyl)-4-methoxy-3-methylbutane-1,2-diamine
CID 107619605
1-(3-bromo-4-chlorophenyl)-3-[(2R)-2-hydroxy-3-methoxypropyl]urea
CID 97054291
1-(3-bromo-4-chlorophenyl)-3-[(2S)-2-hydroxy-3-methoxypropyl]urea
CID 97054292
ethyl 4-methoxy-2-(4-methoxyanilino)-3-methylbutanoate
CID 116502005
4-methoxy-3-methyl-2-(3-methylanilino)butanoic acid
CID 116502022
1-(3-bromo-4-chloroanilino)-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106990160

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-4-chloroanilino)-4-methoxy-3-methylbutanoate?
The IUPAC name of methyl 2-(3-bromo-4-chloroanilino)-4-methoxy-3-methylbutanoate (CID 116501974) is methyl 2-(3-bromo-4-chloroanilino)-4-methoxy-3-methylbutanoate.
What is the SMILES notation for methyl 2-(3-bromo-4-chloroanilino)-4-methoxy-3-methylbutanoate?
The canonical SMILES for methyl 2-(3-bromo-4-chloroanilino)-4-methoxy-3-methylbutanoate is COCC(C)C(Nc1ccc(Cl)c(Br)c1)C(=O)OC.
What is the InChIKey of methyl 2-(3-bromo-4-chloroanilino)-4-methoxy-3-methylbutanoate?
The InChIKey is HVTKAOLYMMEAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO3/c1-8(7-18-2)12(13(17)19-3)16-9-4-5-11(15)10(14)6-9/h4-6,8,12,16H,7H2,1-3H3.
What are the key properties of methyl 2-(3-bromo-4-chloroanilino)-4-methoxy-3-methylbutanoate?
methyl 2-(3-bromo-4-chloroanilino)-4-methoxy-3-methylbutanoate has a molecular weight of 350.64 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-4-chloroanilino)-4-methoxy-3-methylbutanoate is sourced from PubChem (CID 116501974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).