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

C15H15BrN2O2 — CID 115935014

IUPACmethyl 3-amino-2-(3-bromo-4-methylanilino)benzoate
SMILESCOC(=O)c1cccc(N)c1Nc1ccc(C)c(Br)c1
InChIInChI=1S/C15H15BrN2O2/c1-9-6-7-10(8-12(9)16)18-14-11(15(19)20-2)4-3-5-13(14)17/h3-8,18H,17H2,1-2H3
InChIKeyVXVIANVVVNJZPJ-UHFFFAOYSA-N
MW335.20 g/mol
LogP3.87
Rot. Bonds3

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

methyl 3-amino-2-(3-bromo-4-methylanilino)benzoate (PubChem CID 115935014) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is methyl 3-amino-2-(3-bromo-4-methylanilino)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(3-bromo-4-methylanilino)benzoate
PubChem CID115935014
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Namemethyl 3-amino-2-(3-bromo-4-methylanilino)benzoate
SMILESCOC(=O)c1cccc(N)c1Nc1ccc(C)c(Br)c1
InChIInChI=1S/C15H15BrN2O2/c1-9-6-7-10(8-12(9)16)18-14-11(15(19)20-2)4-3-5-13(14)17/h3-8,18H,17H2,1-2H3
InChIKeyVXVIANVVVNJZPJ-UHFFFAOYSA-N
XLogP3.87
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.87
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

methyl 3-amino-2-(4-methoxyanilino)benzoate
CID 115933795
methyl 3-amino-2-(5-bromo-4-fluoro-2-methylanilino)benzoate
CID 107593607
methyl 3-amino-2-(2-bromo-5-chloro-4-methylanilino)benzoate
CID 104725061
methyl 3-amino-2-(3-bromo-2-methylanilino)benzoate
CID 107637742
methyl 3-amino-2-[3-(methoxymethyl)anilino]benzoate
CID 115934435
methyl 3-amino-2-(4-methylsulfanylanilino)benzoate
CID 115933878
ethyl 3-amino-2-(2,6-dibromoanilino)benzoate
CID 107602732
2-amino-3-(3-bromo-4-methylanilino)benzoic acid
CID 113332977
methyl 2-amino-5-(2,4,6-trimethylanilino)benzoate
CID 63422225
3-amino-2-(3-iodo-4-methylanilino)benzamide
CID 114257938
methyl 3-amino-2-(2,6-dichloroanilino)benzoate
CID 115935177
ethyl 3-amino-2-(5-bromo-2-methylanilino)benzoate
CID 115934212

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(3-bromo-4-methylanilino)benzoate?
The IUPAC name of methyl 3-amino-2-(3-bromo-4-methylanilino)benzoate (CID 115935014) is methyl 3-amino-2-(3-bromo-4-methylanilino)benzoate.
What is the SMILES notation for methyl 3-amino-2-(3-bromo-4-methylanilino)benzoate?
The canonical SMILES for methyl 3-amino-2-(3-bromo-4-methylanilino)benzoate is COC(=O)c1cccc(N)c1Nc1ccc(C)c(Br)c1.
What is the InChIKey of methyl 3-amino-2-(3-bromo-4-methylanilino)benzoate?
The InChIKey is VXVIANVVVNJZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-9-6-7-10(8-12(9)16)18-14-11(15(19)20-2)4-3-5-13(14)17/h3-8,18H,17H2,1-2H3.
What are the key properties of methyl 3-amino-2-(3-bromo-4-methylanilino)benzoate?
methyl 3-amino-2-(3-bromo-4-methylanilino)benzoate has a molecular weight of 335.20 g/mol, XLogP of 3.87, 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-(3-bromo-4-methylanilino)benzoate is sourced from PubChem (CID 115935014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).