methyl 3-amino-2-(2-bromo-5-chloro-4-methylanilino)benzoate

C15H14BrClN2O2 — CID 104725061

IUPACmethyl 3-amino-2-(2-bromo-5-chloro-4-methylanilino)benzoate
SMILESCOC(=O)c1cccc(N)c1Nc1cc(Cl)c(C)cc1Br
InChIInChI=1S/C15H14BrClN2O2/c1-8-6-10(16)13(7-11(8)17)19-14-9(15(20)21-2)4-3-5-12(14)18/h3-7,19H,18H2,1-2H3
InChIKeyYTTWFFLITKBTTA-UHFFFAOYSA-N
MW369.65 g/mol
LogP4.52
Rot. Bonds3

About methyl 3-amino-2-(2-bromo-5-chloro-4-methylanilino)benzoate

methyl 3-amino-2-(2-bromo-5-chloro-4-methylanilino)benzoate (PubChem CID 104725061) has the molecular formula C15H14BrClN2O2 and a molecular weight of 369.65 g/mol. Its IUPAC name is methyl 3-amino-2-(2-bromo-5-chloro-4-methylanilino)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(2-bromo-5-chloro-4-methylanilino)benzoate
PubChem CID104725061
Molecular FormulaC15H14BrClN2O2
Molecular Weight369.65 g/mol
Exact Mass367.99
IUPAC Namemethyl 3-amino-2-(2-bromo-5-chloro-4-methylanilino)benzoate
SMILESCOC(=O)c1cccc(N)c1Nc1cc(Cl)c(C)cc1Br
InChIInChI=1S/C15H14BrClN2O2/c1-8-6-10(16)13(7-11(8)17)19-14-9(15(20)21-2)4-3-5-12(14)18/h3-7,19H,18H2,1-2H3
InChIKeyYTTWFFLITKBTTA-UHFFFAOYSA-N
XLogP4.52
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.65
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-(2-bromo-5-chloro-4-methylanilino)benzamide
CID 104725074
methyl 3-amino-2-(3-bromo-2-methylanilino)benzoate
CID 107637742
methyl 3-amino-2-(5-bromo-4-fluoro-2-methylanilino)benzoate
CID 107593607
methyl 3-amino-2-(3-bromo-4-methylanilino)benzoate
CID 115935014
methyl 3-amino-2-(2,6-dichloroanilino)benzoate
CID 115935177
methyl 3-amino-4-(2-bromo-5-chloro-4-methylanilino)benzoate
CID 104725063
ethyl 3-amino-2-(2-bromo-5-chloroanilino)benzoate
CID 115935390
2-amino-3-(2-bromo-5-chloro-4-methylanilino)benzoic acid
CID 104725056
ethyl 3-amino-2-(5-bromo-2-methylanilino)benzoate
CID 115934212
3-amino-2-bromo-N-(2,5-dichloro-4-methylphenyl)benzamide
CID 104725747
ethyl 3-amino-2-(4-chloro-2-iodoanilino)benzoate
CID 107637830
ethyl 3-amino-2-(2,6-dibromoanilino)benzoate
CID 107602732

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(2-bromo-5-chloro-4-methylanilino)benzoate?
The IUPAC name of methyl 3-amino-2-(2-bromo-5-chloro-4-methylanilino)benzoate (CID 104725061) is methyl 3-amino-2-(2-bromo-5-chloro-4-methylanilino)benzoate.
What is the SMILES notation for methyl 3-amino-2-(2-bromo-5-chloro-4-methylanilino)benzoate?
The canonical SMILES for methyl 3-amino-2-(2-bromo-5-chloro-4-methylanilino)benzoate is COC(=O)c1cccc(N)c1Nc1cc(Cl)c(C)cc1Br.
What is the InChIKey of methyl 3-amino-2-(2-bromo-5-chloro-4-methylanilino)benzoate?
The InChIKey is YTTWFFLITKBTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClN2O2/c1-8-6-10(16)13(7-11(8)17)19-14-9(15(20)21-2)4-3-5-12(14)18/h3-7,19H,18H2,1-2H3.
What are the key properties of methyl 3-amino-2-(2-bromo-5-chloro-4-methylanilino)benzoate?
methyl 3-amino-2-(2-bromo-5-chloro-4-methylanilino)benzoate has a molecular weight of 369.65 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(2-bromo-5-chloro-4-methylanilino)benzoate is sourced from PubChem (CID 104725061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).