methyl 5-amino-3-chloro-2-(N-methylanilino)benzoate

C15H15ClN2O2 — CID 107192500

IUPACmethyl 5-amino-3-chloro-2-(N-methylanilino)benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1N(C)c1ccccc1
InChIInChI=1S/C15H15ClN2O2/c1-18(11-6-4-3-5-7-11)14-12(15(19)20-2)8-10(17)9-13(14)16/h3-9H,17H2,1-2H3
InChIKeyQTXSJDKFYHMXHI-UHFFFAOYSA-N
MW290.75 g/mol
LogP3.48
Rot. Bonds3

About methyl 5-amino-3-chloro-2-(N-methylanilino)benzoate

methyl 5-amino-3-chloro-2-(N-methylanilino)benzoate (PubChem CID 107192500) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-(N-methylanilino)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-(N-methylanilino)benzoate
PubChem CID107192500
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC Namemethyl 5-amino-3-chloro-2-(N-methylanilino)benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1N(C)c1ccccc1
InChIInChI=1S/C15H15ClN2O2/c1-18(11-6-4-3-5-7-11)14-12(15(19)20-2)8-10(17)9-13(14)16/h3-9H,17H2,1-2H3
InChIKeyQTXSJDKFYHMXHI-UHFFFAOYSA-N
XLogP3.48
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-2-(N-methylanilino)benzoate
CID 61312669
methyl 5-amino-3-chloro-2-[cyclohexyl(methyl)amino]benzoate
CID 107193117
methyl 5-amino-3-chloro-2-[methyl-(4-methylcyclohexyl)amino]benzoate
CID 107194657
5-amino-3-chloro-2-(N,3-dimethylanilino)benzamide
CID 107195569
5-amino-3-chloro-2-(4-ethyl-N-methylanilino)benzamide
CID 107195557
methyl 5-amino-3-chloro-2-[methyl(1-thiophen-2-ylethyl)amino]benzoate
CID 107195224
methyl 5-amino-3-chloro-2-iodobenzoate
CID 68764894
methyl 5-amino-3-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzoate
CID 107194183
methyl 5-amino-3-chloro-2-[methyl(pyridin-4-ylmethyl)amino]benzoate
CID 107194225
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 5-amino-3-chloro-2-[ethyl(2-methoxyethyl)amino]benzoate
CID 107194741
methyl 5-amino-3-chloro-2-(2,6-dichloroanilino)benzoate
CID 107196135

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-(N-methylanilino)benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-(N-methylanilino)benzoate (CID 107192500) is methyl 5-amino-3-chloro-2-(N-methylanilino)benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-(N-methylanilino)benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-(N-methylanilino)benzoate is COC(=O)c1cc(N)cc(Cl)c1N(C)c1ccccc1.
What is the InChIKey of methyl 5-amino-3-chloro-2-(N-methylanilino)benzoate?
The InChIKey is QTXSJDKFYHMXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c1-18(11-6-4-3-5-7-11)14-12(15(19)20-2)8-10(17)9-13(14)16/h3-9H,17H2,1-2H3.
What are the key properties of methyl 5-amino-3-chloro-2-(N-methylanilino)benzoate?
methyl 5-amino-3-chloro-2-(N-methylanilino)benzoate has a molecular weight of 290.75 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-chloro-2-(N-methylanilino)benzoate is sourced from PubChem (CID 107192500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).