ethyl 3-amino-4-(5-bromo-2-chloroanilino)benzoate

C15H14BrClN2O2 — CID 63423306

IUPACethyl 3-amino-4-(5-bromo-2-chloroanilino)benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(Br)ccc2Cl)c(N)c1
InChIInChI=1S/C15H14BrClN2O2/c1-2-21-15(20)9-3-6-13(12(18)7-9)19-14-8-10(16)4-5-11(14)17/h3-8,19H,2,18H2,1H3
InChIKeyARFKIUCQTPIVFI-UHFFFAOYSA-N
MW369.65 g/mol
LogP4.61
Rot. Bonds4

About ethyl 3-amino-4-(5-bromo-2-chloroanilino)benzoate

ethyl 3-amino-4-(5-bromo-2-chloroanilino)benzoate (PubChem CID 63423306) has the molecular formula C15H14BrClN2O2 and a molecular weight of 369.65 g/mol. Its IUPAC name is ethyl 3-amino-4-(5-bromo-2-chloroanilino)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-(5-bromo-2-chloroanilino)benzoate
PubChem CID63423306
Molecular FormulaC15H14BrClN2O2
Molecular Weight369.65 g/mol
Exact Mass367.99
IUPAC Nameethyl 3-amino-4-(5-bromo-2-chloroanilino)benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(Br)ccc2Cl)c(N)c1
InChIInChI=1S/C15H14BrClN2O2/c1-2-21-15(20)9-3-6-13(12(18)7-9)19-14-8-10(16)4-5-11(14)17/h3-8,19H,2,18H2,1H3
InChIKeyARFKIUCQTPIVFI-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'}

Analyze ethyl 3-amino-4-(5-bromo-2-chloroanilino)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-4-(4-bromo-2-fluoroanilino)benzoate
CID 61305981
ethyl 3-amino-4-(4-propan-2-ylanilino)benzoate
CID 100625271
ethyl 3-amino-4-(3-chloroanilino)benzoate
CID 61307975
ethyl 4-amino-3-(2-bromo-4-chloroanilino)benzoate
CID 82778304
ethyl 3-amino-4-(4-methylsulfanylanilino)benzoate
CID 61306674
ethyl 3-amino-4-(3,5-difluoroanilino)benzoate
CID 61306739
methyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate
CID 61305796
methyl 3-amino-4-(2-bromo-5-chloro-4-methylanilino)benzoate
CID 104725063
ethyl 3-amino-4-(tert-butylamino)benzoate
CID 11310913
ethyl 2-(5-bromo-2-chloroanilino)-1,3-thiazole-4-carboxylate
CID 80568492
1-N-(5-bromo-2-chlorophenyl)-4-methylsulfonylbenzene-1,2-diamine
CID 62914121
ethyl 3-amino-4-(butan-2-ylamino)benzoate
CID 56828466

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(5-bromo-2-chloroanilino)benzoate?
The IUPAC name of ethyl 3-amino-4-(5-bromo-2-chloroanilino)benzoate (CID 63423306) is ethyl 3-amino-4-(5-bromo-2-chloroanilino)benzoate.
What is the SMILES notation for ethyl 3-amino-4-(5-bromo-2-chloroanilino)benzoate?
The canonical SMILES for ethyl 3-amino-4-(5-bromo-2-chloroanilino)benzoate is CCOC(=O)c1ccc(Nc2cc(Br)ccc2Cl)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-(5-bromo-2-chloroanilino)benzoate?
The InChIKey is ARFKIUCQTPIVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClN2O2/c1-2-21-15(20)9-3-6-13(12(18)7-9)19-14-8-10(16)4-5-11(14)17/h3-8,19H,2,18H2,1H3.
What are the key properties of ethyl 3-amino-4-(5-bromo-2-chloroanilino)benzoate?
ethyl 3-amino-4-(5-bromo-2-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-4-(5-bromo-2-chloroanilino)benzoate is sourced from PubChem (CID 63423306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).