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

C15H14BrClN2O2 — CID 115935390

IUPACethyl 3-amino-2-(2-bromo-5-chloroanilino)benzoate
SMILESCCOC(=O)c1cccc(N)c1Nc1cc(Cl)ccc1Br
InChIInChI=1S/C15H14BrClN2O2/c1-2-21-15(20)10-4-3-5-12(18)14(10)19-13-8-9(17)6-7-11(13)16/h3-8,19H,2,18H2,1H3
InChIKeyMEFMKMIPJIAQBG-UHFFFAOYSA-N
MW369.65 g/mol
LogP4.61
Rot. Bonds4

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

ethyl 3-amino-2-(2-bromo-5-chloroanilino)benzoate (PubChem CID 115935390) has the molecular formula C15H14BrClN2O2 and a molecular weight of 369.65 g/mol. Its IUPAC name is ethyl 3-amino-2-(2-bromo-5-chloroanilino)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-(2-bromo-5-chloroanilino)benzoate
PubChem CID115935390
Molecular FormulaC15H14BrClN2O2
Molecular Weight369.65 g/mol
Exact Mass367.99
IUPAC Nameethyl 3-amino-2-(2-bromo-5-chloroanilino)benzoate
SMILESCCOC(=O)c1cccc(N)c1Nc1cc(Cl)ccc1Br
InChIInChI=1S/C15H14BrClN2O2/c1-2-21-15(20)10-4-3-5-12(18)14(10)19-13-8-9(17)6-7-11(13)16/h3-8,19H,2,18H2,1H3
InChIKeyMEFMKMIPJIAQBG-UHFFFAOYSA-N
XLogP4.61
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.65
LogP ≤ 54.61
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

ethyl 3-amino-2-(4-chloro-2-iodoanilino)benzoate
CID 107637830
ethyl 3-amino-2-(2,6-dibromoanilino)benzoate
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ethyl 3-amino-2-(5-bromo-2-methylanilino)benzoate
CID 115934212
ethyl 3-amino-2-(2-methylanilino)benzoate
CID 115934055
methyl 3-amino-2-(2-bromo-5-chloro-4-methylanilino)benzoate
CID 104725061
ethyl 3-amino-2-(2-bromo-5-chloroanilino)pyridine-4-carboxylate
CID 81280660
ethyl 3-amino-2-(3-chloro-5-fluoroanilino)benzoate
CID 107370283
ethyl 3-amino-2-(2-methoxyanilino)benzoate
CID 115933822
ethyl 3-amino-2-[(4-chlorophenyl)methylamino]benzoate
CID 115934074
methyl 3-amino-2-(5-bromo-4-fluoro-2-methylanilino)benzoate
CID 107593607
methyl 3-amino-2-(3-bromo-2-methylanilino)benzoate
CID 107637742
3-amino-2-(2-bromo-5-chloro-4-methylanilino)benzamide
CID 104725074

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-(2-bromo-5-chloroanilino)benzoate?
The IUPAC name of ethyl 3-amino-2-(2-bromo-5-chloroanilino)benzoate (CID 115935390) is ethyl 3-amino-2-(2-bromo-5-chloroanilino)benzoate.
What is the SMILES notation for ethyl 3-amino-2-(2-bromo-5-chloroanilino)benzoate?
The canonical SMILES for ethyl 3-amino-2-(2-bromo-5-chloroanilino)benzoate is CCOC(=O)c1cccc(N)c1Nc1cc(Cl)ccc1Br.
What is the InChIKey of ethyl 3-amino-2-(2-bromo-5-chloroanilino)benzoate?
The InChIKey is MEFMKMIPJIAQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClN2O2/c1-2-21-15(20)10-4-3-5-12(18)14(10)19-13-8-9(17)6-7-11(13)16/h3-8,19H,2,18H2,1H3.
What are the key properties of ethyl 3-amino-2-(2-bromo-5-chloroanilino)benzoate?
ethyl 3-amino-2-(2-bromo-5-chloroanilino)benzoate has a molecular weight of 369.65 g/mol, XLogP of 4.61, 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-(2-bromo-5-chloroanilino)benzoate is sourced from PubChem (CID 115935390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).