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

C15H14BrClN2O2 — CID 104725063

IUPACmethyl 3-amino-4-(2-bromo-5-chloro-4-methylanilino)benzoate
SMILESCOC(=O)c1ccc(Nc2cc(Cl)c(C)cc2Br)c(N)c1
InChIInChI=1S/C15H14BrClN2O2/c1-8-5-10(16)14(7-11(8)17)19-13-4-3-9(6-12(13)18)15(20)21-2/h3-7,19H,18H2,1-2H3
InChIKeyOETWGOCZEFLRTB-UHFFFAOYSA-N
MW369.65 g/mol
LogP4.52
Rot. Bonds3

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

methyl 3-amino-4-(2-bromo-5-chloro-4-methylanilino)benzoate (PubChem CID 104725063) has the molecular formula C15H14BrClN2O2 and a molecular weight of 369.65 g/mol. Its IUPAC name is methyl 3-amino-4-(2-bromo-5-chloro-4-methylanilino)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(2-bromo-5-chloro-4-methylanilino)benzoate
PubChem CID104725063
Molecular FormulaC15H14BrClN2O2
Molecular Weight369.65 g/mol
Exact Mass367.99
IUPAC Namemethyl 3-amino-4-(2-bromo-5-chloro-4-methylanilino)benzoate
SMILESCOC(=O)c1ccc(Nc2cc(Cl)c(C)cc2Br)c(N)c1
InChIInChI=1S/C15H14BrClN2O2/c1-8-5-10(16)14(7-11(8)17)19-13-4-3-9(6-12(13)18)15(20)21-2/h3-7,19H,18H2,1-2H3
InChIKeyOETWGOCZEFLRTB-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

1-N-(2-bromo-5-chloro-4-methylphenyl)-4-methoxybenzene-1,2-diamine
CID 104722286
methyl 3-amino-4-(2,6-dichloro-3-methylanilino)benzoate
CID 63421793
methyl 3-amino-2-(2-bromo-5-chloro-4-methylanilino)benzoate
CID 104725061
methyl 3-amino-4-(2,5-dimethylanilino)benzoate
CID 61307779
methyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate
CID 61305796
3-amino-4-(4-chloro-2-methoxy-5-methylanilino)benzoic acid
CID 60989481
methyl 4-amino-3-(4-bromo-2,3-dichloroanilino)benzoate
CID 107792962
ethyl 3-amino-4-(5-bromo-2-chloroanilino)benzoate
CID 63423306
methyl 3-amino-4-hydrazinylbenzoate
CID 22411187
methyl 3-amino-4-[(5-methyl-3-pyridinyl)amino]benzoate
CID 107586479
4-bromo-2-N-(2-bromo-5-chloro-4-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 116736258
2-amino-3-(2-bromo-5-chloro-4-methylanilino)benzoic acid
CID 104725056

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(2-bromo-5-chloro-4-methylanilino)benzoate?
The IUPAC name of methyl 3-amino-4-(2-bromo-5-chloro-4-methylanilino)benzoate (CID 104725063) is methyl 3-amino-4-(2-bromo-5-chloro-4-methylanilino)benzoate.
What is the SMILES notation for methyl 3-amino-4-(2-bromo-5-chloro-4-methylanilino)benzoate?
The canonical SMILES for methyl 3-amino-4-(2-bromo-5-chloro-4-methylanilino)benzoate is COC(=O)c1ccc(Nc2cc(Cl)c(C)cc2Br)c(N)c1.
What is the InChIKey of methyl 3-amino-4-(2-bromo-5-chloro-4-methylanilino)benzoate?
The InChIKey is OETWGOCZEFLRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClN2O2/c1-8-5-10(16)14(7-11(8)17)19-13-4-3-9(6-12(13)18)15(20)21-2/h3-7,19H,18H2,1-2H3.
What are the key properties of methyl 3-amino-4-(2-bromo-5-chloro-4-methylanilino)benzoate?
methyl 3-amino-4-(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-4-(2-bromo-5-chloro-4-methylanilino)benzoate is sourced from PubChem (CID 104725063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).