methyl 5-amino-2-(5-bromo-2-methylanilino)-3-chlorobenzoate

C15H14BrClN2O2 — CID 107194293

IUPACmethyl 5-amino-2-(5-bromo-2-methylanilino)-3-chlorobenzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1Nc1cc(Br)ccc1C
InChIInChI=1S/C15H14BrClN2O2/c1-8-3-4-9(16)5-13(8)19-14-11(15(20)21-2)6-10(18)7-12(14)17/h3-7,19H,18H2,1-2H3
InChIKeyICGTVOMMVZYMTC-UHFFFAOYSA-N
MW369.65 g/mol
LogP4.52
Rot. Bonds3

About methyl 5-amino-2-(5-bromo-2-methylanilino)-3-chlorobenzoate

methyl 5-amino-2-(5-bromo-2-methylanilino)-3-chlorobenzoate (PubChem CID 107194293) has the molecular formula C15H14BrClN2O2 and a molecular weight of 369.65 g/mol. Its IUPAC name is methyl 5-amino-2-(5-bromo-2-methylanilino)-3-chlorobenzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(5-bromo-2-methylanilino)-3-chlorobenzoate
PubChem CID107194293
Molecular FormulaC15H14BrClN2O2
Molecular Weight369.65 g/mol
Exact Mass367.99
IUPAC Namemethyl 5-amino-2-(5-bromo-2-methylanilino)-3-chlorobenzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1Nc1cc(Br)ccc1C
InChIInChI=1S/C15H14BrClN2O2/c1-8-3-4-9(16)5-13(8)19-14-11(15(20)21-2)6-10(18)7-12(14)17/h3-7,19H,18H2,1-2H3
InChIKeyICGTVOMMVZYMTC-UHFFFAOYSA-N
XLogP4.52
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.65
LogP ≤ 54.52
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

5-amino-2-(5-bromo-2-methylanilino)-3-chlorobenzoic acid
CID 107194297
methyl 5-amino-3-chloro-2-(5-fluoro-2-methylanilino)benzoate
CID 107193292
5-amino-2-(5-bromo-2-methoxyanilino)-3-chlorobenzamide
CID 107195194
methyl 5-amino-3-chloro-2-(2,6-dichloroanilino)benzoate
CID 107196135
5-amino-3-chloro-2-(2,5-dibromoanilino)benzoic acid
CID 107194856
methyl 5-amino-3-chloro-2-(2,5-difluoroanilino)benzoate
CID 107192840
methyl 5-amino-3-chloro-2-(2-fluoro-6-methylanilino)benzoate
CID 107196864
5-amino-3-chloro-2-(5-fluoro-2-methylanilino)benzoic acid
CID 107193296
ethyl 5-amino-2-(3-bromoanilino)-3-chlorobenzoate
CID 107193208
1-N-(5-bromo-2-methylphenyl)-2,6-difluorobenzene-1,4-diamine
CID 54902992
ethyl 3-amino-2-(5-bromo-2-methylanilino)benzoate
CID 115934212
5-amino-2-(5-bromo-2-methylanilino)pyridine-3-carboxylic acid
CID 114047042

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(5-bromo-2-methylanilino)-3-chlorobenzoate?
The IUPAC name of methyl 5-amino-2-(5-bromo-2-methylanilino)-3-chlorobenzoate (CID 107194293) is methyl 5-amino-2-(5-bromo-2-methylanilino)-3-chlorobenzoate.
What is the SMILES notation for methyl 5-amino-2-(5-bromo-2-methylanilino)-3-chlorobenzoate?
The canonical SMILES for methyl 5-amino-2-(5-bromo-2-methylanilino)-3-chlorobenzoate is COC(=O)c1cc(N)cc(Cl)c1Nc1cc(Br)ccc1C.
What is the InChIKey of methyl 5-amino-2-(5-bromo-2-methylanilino)-3-chlorobenzoate?
The InChIKey is ICGTVOMMVZYMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClN2O2/c1-8-3-4-9(16)5-13(8)19-14-11(15(20)21-2)6-10(18)7-12(14)17/h3-7,19H,18H2,1-2H3.
What are the key properties of methyl 5-amino-2-(5-bromo-2-methylanilino)-3-chlorobenzoate?
methyl 5-amino-2-(5-bromo-2-methylanilino)-3-chlorobenzoate has a molecular weight of 369.65 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(5-bromo-2-methylanilino)-3-chlorobenzoate is sourced from PubChem (CID 107194293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).