methyl 2-amino-3-(2-chloro-4-methylanilino)benzoate

C15H15ClN2O2 — CID 115544660

IUPACmethyl 2-amino-3-(2-chloro-4-methylanilino)benzoate
SMILESCOC(=O)c1cccc(Nc2ccc(C)cc2Cl)c1N
InChIInChI=1S/C15H15ClN2O2/c1-9-6-7-12(11(16)8-9)18-13-5-3-4-10(14(13)17)15(19)20-2/h3-8,18H,17H2,1-2H3
InChIKeyNMBOLGSCLOFAFN-UHFFFAOYSA-N
MW290.75 g/mol
LogP3.76
Rot. Bonds3

About methyl 2-amino-3-(2-chloro-4-methylanilino)benzoate

methyl 2-amino-3-(2-chloro-4-methylanilino)benzoate (PubChem CID 115544660) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is methyl 2-amino-3-(2-chloro-4-methylanilino)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(2-chloro-4-methylanilino)benzoate
PubChem CID115544660
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC Namemethyl 2-amino-3-(2-chloro-4-methylanilino)benzoate
SMILESCOC(=O)c1cccc(Nc2ccc(C)cc2Cl)c1N
InChIInChI=1S/C15H15ClN2O2/c1-9-6-7-12(11(16)8-9)18-13-5-3-4-10(14(13)17)15(19)20-2/h3-8,18H,17H2,1-2H3
InChIKeyNMBOLGSCLOFAFN-UHFFFAOYSA-N
XLogP3.76
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 53.76
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

methyl 2-amino-3-(2,4-dichloroanilino)benzoate
CID 115544295
methyl 2-amino-3-(4-methylanilino)benzoate
CID 113332500
methyl 2-amino-3-(4-chloro-2-fluoroanilino)benzoate
CID 115545244
methyl 2-amino-3-(2-chloro-5-fluoroanilino)benzoate
CID 107531013
methyl 2-amino-3-(2-bromo-4-chloroanilino)benzoate
CID 115546690
methyl 2-amino-3-(2,5-dibromoanilino)benzoate
CID 115545220
methyl 5-amino-2-(2-chloro-5-methylanilino)benzoate
CID 107637756
methyl 2-amino-3-(3-fluoro-2-methylanilino)benzoate
CID 115545598
methyl 5-amino-2-(2-chloroanilino)benzoate
CID 61305288
methyl 2-amino-3-(2-ethylanilino)benzoate
CID 115544520
methyl 2-amino-3-(4-methoxyanilino)benzoate
CID 115544118
methyl 2-amino-3-(4-ethylanilino)benzoate
CID 115544514

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(2-chloro-4-methylanilino)benzoate?
The IUPAC name of methyl 2-amino-3-(2-chloro-4-methylanilino)benzoate (CID 115544660) is methyl 2-amino-3-(2-chloro-4-methylanilino)benzoate.
What is the SMILES notation for methyl 2-amino-3-(2-chloro-4-methylanilino)benzoate?
The canonical SMILES for methyl 2-amino-3-(2-chloro-4-methylanilino)benzoate is COC(=O)c1cccc(Nc2ccc(C)cc2Cl)c1N.
What is the InChIKey of methyl 2-amino-3-(2-chloro-4-methylanilino)benzoate?
The InChIKey is NMBOLGSCLOFAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c1-9-6-7-12(11(16)8-9)18-13-5-3-4-10(14(13)17)15(19)20-2/h3-8,18H,17H2,1-2H3.
What are the key properties of methyl 2-amino-3-(2-chloro-4-methylanilino)benzoate?
methyl 2-amino-3-(2-chloro-4-methylanilino)benzoate has a molecular weight of 290.75 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(2-chloro-4-methylanilino)benzoate is sourced from PubChem (CID 115544660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).