ethyl 5-amino-2-(3-bromoanilino)-3-chlorobenzoate

C15H14BrClN2O2 — CID 107193208

IUPACethyl 5-amino-2-(3-bromoanilino)-3-chlorobenzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1Nc1cccc(Br)c1
InChIInChI=1S/C15H14BrClN2O2/c1-2-21-15(20)12-7-10(18)8-13(17)14(12)19-11-5-3-4-9(16)6-11/h3-8,19H,2,18H2,1H3
InChIKeyIUPBVRHOYSUEHO-UHFFFAOYSA-N
MW369.65 g/mol
LogP4.61
Rot. Bonds4

About ethyl 5-amino-2-(3-bromoanilino)-3-chlorobenzoate

ethyl 5-amino-2-(3-bromoanilino)-3-chlorobenzoate (PubChem CID 107193208) has the molecular formula C15H14BrClN2O2 and a molecular weight of 369.65 g/mol. Its IUPAC name is ethyl 5-amino-2-(3-bromoanilino)-3-chlorobenzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-(3-bromoanilino)-3-chlorobenzoate
PubChem CID107193208
Molecular FormulaC15H14BrClN2O2
Molecular Weight369.65 g/mol
Exact Mass367.99
IUPAC Nameethyl 5-amino-2-(3-bromoanilino)-3-chlorobenzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1Nc1cccc(Br)c1
InChIInChI=1S/C15H14BrClN2O2/c1-2-21-15(20)12-7-10(18)8-13(17)14(12)19-11-5-3-4-9(16)6-11/h3-8,19H,2,18H2,1H3
InChIKeyIUPBVRHOYSUEHO-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 5-amino-3-chloro-2-(2-iodoanilino)benzoate
CID 107193729
methyl 5-amino-3-chloro-2-(3-cyanoanilino)benzoate
CID 107193190
methyl 5-amino-2-(5-bromo-2-methylanilino)-3-chlorobenzoate
CID 107194293
ethyl 6-bromo-4-(3-chloroanilino)quinoline-3-carboxylate
CID 23848765
ethyl 5-amino-3-chloro-2-[(2-methoxy-2-methylpropyl)amino]benzoate
CID 107196669
methyl 5-amino-3-chloro-2-(2,6-dichloroanilino)benzoate
CID 107196135
ethyl 5-amino-2-(3-methylanilino)benzoate
CID 61307109
ethyl 5-amino-3-chloro-2-[(4-methylcyclohexyl)amino]benzoate
CID 107193471
ethyl 5-amino-3-chloro-2-(thiophen-2-ylmethylamino)benzoate
CID 107193783
5-amino-2-(3-bromo-4-methylanilino)-3-chlorobenzoic acid
CID 107195858
ethyl 5-amino-3-chloro-2-(3,3-dimethylbutan-2-ylamino)benzoate
CID 107196678
ethyl 5-amino-2-(2-bromo-3-chloroanilino)benzoate
CID 103481240

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-(3-bromoanilino)-3-chlorobenzoate?
The IUPAC name of ethyl 5-amino-2-(3-bromoanilino)-3-chlorobenzoate (CID 107193208) is ethyl 5-amino-2-(3-bromoanilino)-3-chlorobenzoate.
What is the SMILES notation for ethyl 5-amino-2-(3-bromoanilino)-3-chlorobenzoate?
The canonical SMILES for ethyl 5-amino-2-(3-bromoanilino)-3-chlorobenzoate is CCOC(=O)c1cc(N)cc(Cl)c1Nc1cccc(Br)c1.
What is the InChIKey of ethyl 5-amino-2-(3-bromoanilino)-3-chlorobenzoate?
The InChIKey is IUPBVRHOYSUEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClN2O2/c1-2-21-15(20)12-7-10(18)8-13(17)14(12)19-11-5-3-4-9(16)6-11/h3-8,19H,2,18H2,1H3.
What are the key properties of ethyl 5-amino-2-(3-bromoanilino)-3-chlorobenzoate?
ethyl 5-amino-2-(3-bromoanilino)-3-chlorobenzoate 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 5-amino-2-(3-bromoanilino)-3-chlorobenzoate is sourced from PubChem (CID 107193208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).