ethyl 3-amino-2-(5-bromo-2-methylanilino)benzoate

C16H17BrN2O2 — CID 115934212

IUPACethyl 3-amino-2-(5-bromo-2-methylanilino)benzoate
SMILESCCOC(=O)c1cccc(N)c1Nc1cc(Br)ccc1C
InChIInChI=1S/C16H17BrN2O2/c1-3-21-16(20)12-5-4-6-13(18)15(12)19-14-9-11(17)8-7-10(14)2/h4-9,19H,3,18H2,1-2H3
InChIKeyNQBNVDALJKCWLJ-UHFFFAOYSA-N
MW349.23 g/mol
LogP4.26
Rot. Bonds4

About ethyl 3-amino-2-(5-bromo-2-methylanilino)benzoate

ethyl 3-amino-2-(5-bromo-2-methylanilino)benzoate (PubChem CID 115934212) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is ethyl 3-amino-2-(5-bromo-2-methylanilino)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-(5-bromo-2-methylanilino)benzoate
PubChem CID115934212
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Nameethyl 3-amino-2-(5-bromo-2-methylanilino)benzoate
SMILESCCOC(=O)c1cccc(N)c1Nc1cc(Br)ccc1C
InChIInChI=1S/C16H17BrN2O2/c1-3-21-16(20)12-5-4-6-13(18)15(12)19-14-9-11(17)8-7-10(14)2/h4-9,19H,3,18H2,1-2H3
InChIKeyNQBNVDALJKCWLJ-UHFFFAOYSA-N
XLogP4.26
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-amino-2-(5-bromo-2-methylanilino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-amino-2-(2-methylanilino)benzoate
CID 115934055
ethyl 3-amino-2-(2,6-dibromoanilino)benzoate
CID 107602732
ethyl 3-amino-2-(2-bromo-5-chloroanilino)benzoate
CID 115935390
ethyl 3-amino-2-[(3-bromophenyl)methylamino]benzoate
CID 115934255
ethyl 3-amino-2-(2-methoxyanilino)benzoate
CID 115933822
ethyl 3-amino-2-(4-chloro-2-iodoanilino)benzoate
CID 107637830
methyl 3-amino-2-(5-bromo-4-fluoro-2-methylanilino)benzoate
CID 107593607
ethyl 2-amino-3-(5-bromo-2-fluoroanilino)benzoate
CID 115544859
ethyl 3-amino-2-[(1-ethylpyrazol-4-yl)amino]benzoate
CID 115934164
2-amino-N-(5-bromo-2-methylphenyl)benzamide
CID 43805810
methyl 3-amino-2-(3-bromo-4-methylanilino)benzoate
CID 115935014
methyl 3-amino-2-(2-bromo-5-chloro-4-methylanilino)benzoate
CID 104725061

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-(5-bromo-2-methylanilino)benzoate?
The IUPAC name of ethyl 3-amino-2-(5-bromo-2-methylanilino)benzoate (CID 115934212) is ethyl 3-amino-2-(5-bromo-2-methylanilino)benzoate.
What is the SMILES notation for ethyl 3-amino-2-(5-bromo-2-methylanilino)benzoate?
The canonical SMILES for ethyl 3-amino-2-(5-bromo-2-methylanilino)benzoate is CCOC(=O)c1cccc(N)c1Nc1cc(Br)ccc1C.
What is the InChIKey of ethyl 3-amino-2-(5-bromo-2-methylanilino)benzoate?
The InChIKey is NQBNVDALJKCWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-3-21-16(20)12-5-4-6-13(18)15(12)19-14-9-11(17)8-7-10(14)2/h4-9,19H,3,18H2,1-2H3.
What are the key properties of ethyl 3-amino-2-(5-bromo-2-methylanilino)benzoate?
ethyl 3-amino-2-(5-bromo-2-methylanilino)benzoate has a molecular weight of 349.23 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-(5-bromo-2-methylanilino)benzoate is sourced from PubChem (CID 115934212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).