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

C15H14BrClN2O2 — CID 82778304

IUPACethyl 4-amino-3-(2-bromo-4-chloroanilino)benzoate
SMILESCCOC(=O)c1ccc(N)c(Nc2ccc(Cl)cc2Br)c1
InChIInChI=1S/C15H14BrClN2O2/c1-2-21-15(20)9-3-5-12(18)14(7-9)19-13-6-4-10(17)8-11(13)16/h3-8,19H,2,18H2,1H3
InChIKeyQNGDPTICXDJQNS-UHFFFAOYSA-N
MW369.65 g/mol
LogP4.61
Rot. Bonds4

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

ethyl 4-amino-3-(2-bromo-4-chloroanilino)benzoate (PubChem CID 82778304) has the molecular formula C15H14BrClN2O2 and a molecular weight of 369.65 g/mol. Its IUPAC name is ethyl 4-amino-3-(2-bromo-4-chloroanilino)benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-(2-bromo-4-chloroanilino)benzoate
PubChem CID82778304
Molecular FormulaC15H14BrClN2O2
Molecular Weight369.65 g/mol
Exact Mass367.99
IUPAC Nameethyl 4-amino-3-(2-bromo-4-chloroanilino)benzoate
SMILESCCOC(=O)c1ccc(N)c(Nc2ccc(Cl)cc2Br)c1
InChIInChI=1S/C15H14BrClN2O2/c1-2-21-15(20)9-3-5-12(18)14(7-9)19-13-6-4-10(17)8-11(13)16/h3-8,19H,2,18H2,1H3
InChIKeyQNGDPTICXDJQNS-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 4-(2-amino-5-chloroanilino)benzoate
CID 69243688
4-amino-3-(2-bromo-4-chloroanilino)-N,N-dimethylbenzamide
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ethyl 4-amino-3-(2,5-difluoroanilino)benzoate
CID 82776005
methyl 4-amino-3-(4-chloro-2-iodoanilino)benzoate
CID 107637828
ethyl 4-amino-3-(methylamino)benzoate
CID 67332734
ethyl 3-amino-4-(5-bromo-2-chloroanilino)benzoate
CID 63423306
ethyl 4-amino-3-(2-methylsulfanylanilino)benzoate
CID 107645829
ethyl 3-amino-4-(3-chloroanilino)benzoate
CID 61307975
ethyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate
CID 61305981
ethyl 4-amino-3-(2-methylpropylamino)benzoate
CID 82791348
methyl 4-amino-3-(2-bromoanilino)benzoate
CID 82785601
ethyl 4-bromo-3-hydrazinylbenzoate
CID 131028367

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(2-bromo-4-chloroanilino)benzoate?
The IUPAC name of ethyl 4-amino-3-(2-bromo-4-chloroanilino)benzoate (CID 82778304) is ethyl 4-amino-3-(2-bromo-4-chloroanilino)benzoate.
What is the SMILES notation for ethyl 4-amino-3-(2-bromo-4-chloroanilino)benzoate?
The canonical SMILES for ethyl 4-amino-3-(2-bromo-4-chloroanilino)benzoate is CCOC(=O)c1ccc(N)c(Nc2ccc(Cl)cc2Br)c1.
What is the InChIKey of ethyl 4-amino-3-(2-bromo-4-chloroanilino)benzoate?
The InChIKey is QNGDPTICXDJQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClN2O2/c1-2-21-15(20)9-3-5-12(18)14(7-9)19-13-6-4-10(17)8-11(13)16/h3-8,19H,2,18H2,1H3.
What are the key properties of ethyl 4-amino-3-(2-bromo-4-chloroanilino)benzoate?
ethyl 4-amino-3-(2-bromo-4-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 4-amino-3-(2-bromo-4-chloroanilino)benzoate is sourced from PubChem (CID 82778304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).