methyl 2,3-diamino-5-(2-chloro-4-methylphenyl)benzoate

C15H15ClN2O2 — CID 166521720

IUPACmethyl 2,3-diamino-5-(2-chloro-4-methylphenyl)benzoate
SMILESCOC(=O)c1cc(-c2ccc(C)cc2Cl)cc(N)c1N
InChIInChI=1S/C15H15ClN2O2/c1-8-3-4-10(12(16)5-8)9-6-11(15(19)20-2)14(18)13(17)7-9/h3-7H,17-18H2,1-2H3
InChIKeyVGTHYPHRZUZSDZ-UHFFFAOYSA-N
MW290.75 g/mol
LogP3.27
Rot. Bonds2

About methyl 2,3-diamino-5-(2-chloro-4-methylphenyl)benzoate

methyl 2,3-diamino-5-(2-chloro-4-methylphenyl)benzoate (PubChem CID 166521720) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is methyl 2,3-diamino-5-(2-chloro-4-methylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 2,3-diamino-5-(2-chloro-4-methylphenyl)benzoate
PubChem CID166521720
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC Namemethyl 2,3-diamino-5-(2-chloro-4-methylphenyl)benzoate
SMILESCOC(=O)c1cc(-c2ccc(C)cc2Cl)cc(N)c1N
InChIInChI=1S/C15H15ClN2O2/c1-8-3-4-10(12(16)5-8)9-6-11(15(19)20-2)14(18)13(17)7-9/h3-7H,17-18H2,1-2H3
InChIKeyVGTHYPHRZUZSDZ-UHFFFAOYSA-N
XLogP3.27
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2,3-diamino-5-(2-chloro-4-methylphenyl)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

methyl 3-amino-2-anilino-5-(2-chloro-4-methylphenyl)benzoate
CID 166519197
methyl 2-amino-4-(2-methoxy-5-methylphenyl)benzoate
CID 82572853
methyl 2-anilino-5-(2-chloro-4-methylphenyl)-3-nitrobenzoate
CID 166519191
methyl 5-methyl-2-(4-methylphenyl)benzoate
CID 22125905
methyl 4-amino-6-(2-chloro-4-methylphenyl)-3,5-difluoropyridine-2-carboxylate
CID 22677382
methyl 2-amino-3-(2-chloro-4-methylanilino)benzoate
CID 115544660
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
methyl 2-(benzylamino)-6-(2-chloro-4-methylphenyl)-1H-benzimidazole-4-carboxylate
CID 166521707
methyl 3-amino-4-(2-chloro-4-methylphenoxy)benzoate
CID 62674146
methyl 2-amino-3-(3-methylphenyl)benzoate
CID 171919919
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 2-amino-3,5-dimethylbenzoate
CID 10702497

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-diamino-5-(2-chloro-4-methylphenyl)benzoate?
The IUPAC name of methyl 2,3-diamino-5-(2-chloro-4-methylphenyl)benzoate (CID 166521720) is methyl 2,3-diamino-5-(2-chloro-4-methylphenyl)benzoate.
What is the SMILES notation for methyl 2,3-diamino-5-(2-chloro-4-methylphenyl)benzoate?
The canonical SMILES for methyl 2,3-diamino-5-(2-chloro-4-methylphenyl)benzoate is COC(=O)c1cc(-c2ccc(C)cc2Cl)cc(N)c1N.
What is the InChIKey of methyl 2,3-diamino-5-(2-chloro-4-methylphenyl)benzoate?
The InChIKey is VGTHYPHRZUZSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c1-8-3-4-10(12(16)5-8)9-6-11(15(19)20-2)14(18)13(17)7-9/h3-7H,17-18H2,1-2H3.
What are the key properties of methyl 2,3-diamino-5-(2-chloro-4-methylphenyl)benzoate?
methyl 2,3-diamino-5-(2-chloro-4-methylphenyl)benzoate has a molecular weight of 290.75 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-diamino-5-(2-chloro-4-methylphenyl)benzoate is sourced from PubChem (CID 166521720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).