methyl 4-amino-3-(2-bromoanilino)benzoate

C14H13BrN2O2 — CID 82785601

IUPACmethyl 4-amino-3-(2-bromoanilino)benzoate
SMILESCOC(=O)c1ccc(N)c(Nc2ccccc2Br)c1
InChIInChI=1S/C14H13BrN2O2/c1-19-14(18)9-6-7-11(16)13(8-9)17-12-5-3-2-4-10(12)15/h2-8,17H,16H2,1H3
InChIKeyJHECTNWDZINDNN-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.56
Rot. Bonds3

About methyl 4-amino-3-(2-bromoanilino)benzoate

methyl 4-amino-3-(2-bromoanilino)benzoate (PubChem CID 82785601) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is methyl 4-amino-3-(2-bromoanilino)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(2-bromoanilino)benzoate
PubChem CID82785601
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Namemethyl 4-amino-3-(2-bromoanilino)benzoate
SMILESCOC(=O)c1ccc(N)c(Nc2ccccc2Br)c1
InChIInChI=1S/C14H13BrN2O2/c1-19-14(18)9-6-7-11(16)13(8-9)17-12-5-3-2-4-10(12)15/h2-8,17H,16H2,1H3
InChIKeyJHECTNWDZINDNN-UHFFFAOYSA-N
XLogP3.56
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 4-amino-3-(2-bromoanilino)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

4-amino-3-(2-bromoanilino)benzamide
CID 55191226
4-amino-3-(2-bromoanilino)-N,N-dimethylbenzamide
CID 63360647
methyl 4-amino-3-(4-bromo-2,3-dichloroanilino)benzoate
CID 107792962
methyl 4-amino-3-[2-(methoxymethyl)anilino]benzoate
CID 82775744
methyl 4-amino-3-(3-chloro-2-methylanilino)benzoate
CID 82791199
methyl 4-amino-3-(3,5-dimethylanilino)benzoate
CID 82784878
methyl 4-(2-aminoanilino)benzoate
CID 68667054
methyl 4-amino-3-(4-chloro-2-iodoanilino)benzoate
CID 107637828
ethyl 4-amino-3-(2-bromo-4-chloroanilino)benzoate
CID 82778304
ethyl 4-amino-3-(2-methylsulfanylanilino)benzoate
CID 107645829
methyl 4-amino-3-[3-(dimethylamino)anilino]benzoate
CID 82776085
sodium;hydride;iodomethane;methyl 3-amino-4-bromobenzoate;methyl 4-bromo-3-(methylamino)benzoate
CID 157187078

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(2-bromoanilino)benzoate?
The IUPAC name of methyl 4-amino-3-(2-bromoanilino)benzoate (CID 82785601) is methyl 4-amino-3-(2-bromoanilino)benzoate.
What is the SMILES notation for methyl 4-amino-3-(2-bromoanilino)benzoate?
The canonical SMILES for methyl 4-amino-3-(2-bromoanilino)benzoate is COC(=O)c1ccc(N)c(Nc2ccccc2Br)c1.
What is the InChIKey of methyl 4-amino-3-(2-bromoanilino)benzoate?
The InChIKey is JHECTNWDZINDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-19-14(18)9-6-7-11(16)13(8-9)17-12-5-3-2-4-10(12)15/h2-8,17H,16H2,1H3.
What are the key properties of methyl 4-amino-3-(2-bromoanilino)benzoate?
methyl 4-amino-3-(2-bromoanilino)benzoate has a molecular weight of 321.17 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(2-bromoanilino)benzoate is sourced from PubChem (CID 82785601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).