methyl 5-amino-2-(3-chloro-4-methylanilino)benzoate

C15H15ClN2O2 — CID 61313670

IUPACmethyl 5-amino-2-(3-chloro-4-methylanilino)benzoate
SMILESCOC(=O)c1cc(N)ccc1Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C15H15ClN2O2/c1-9-3-5-11(8-13(9)16)18-14-6-4-10(17)7-12(14)15(19)20-2/h3-8,18H,17H2,1-2H3
InChIKeyJQYOQNDUKDGDRD-UHFFFAOYSA-N
MW290.75 g/mol
LogP3.76
Rot. Bonds3

About methyl 5-amino-2-(3-chloro-4-methylanilino)benzoate

methyl 5-amino-2-(3-chloro-4-methylanilino)benzoate (PubChem CID 61313670) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is methyl 5-amino-2-(3-chloro-4-methylanilino)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(3-chloro-4-methylanilino)benzoate
PubChem CID61313670
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC Namemethyl 5-amino-2-(3-chloro-4-methylanilino)benzoate
SMILESCOC(=O)c1cc(N)ccc1Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C15H15ClN2O2/c1-9-3-5-11(8-13(9)16)18-14-6-4-10(17)7-12(14)15(19)20-2/h3-8,18H,17H2,1-2H3
InChIKeyJQYOQNDUKDGDRD-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

propan-2-yl 5-amino-2-(3-chloro-4-methylanilino)benzoate
CID 100646799
propyl 5-amino-2-(3-chloro-4-methylanilino)benzoate
CID 100646777
methyl 5-amino-2-(4-bromo-3-chloroanilino)benzoate
CID 107615632
methyl 5-amino-2-(4-methoxyanilino)benzoate
CID 21438625
methyl 5-amino-2-(2-chloro-5-methylanilino)benzoate
CID 107637756
methyl 5-amino-2-(2-chloroanilino)benzoate
CID 61305288
methyl 5-amino-2-chlorobenzoate
CID 5200412
ethyl 5-amino-2-(4-chloroanilino)benzoate
CID 61306369
ethyl 5-amino-2-(3-bromo-4-methylanilino)benzoate
CID 63423036
5-amino-2-(3,4-dimethylanilino)benzamide
CID 61307817
methyl 5-amino-2-(4-fluoro-2-methylanilino)benzoate
CID 61306561
methyl 5-amino-2-[(6-methoxy-3-pyridinyl)amino]benzoate
CID 61306530

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(3-chloro-4-methylanilino)benzoate?
The IUPAC name of methyl 5-amino-2-(3-chloro-4-methylanilino)benzoate (CID 61313670) is methyl 5-amino-2-(3-chloro-4-methylanilino)benzoate.
What is the SMILES notation for methyl 5-amino-2-(3-chloro-4-methylanilino)benzoate?
The canonical SMILES for methyl 5-amino-2-(3-chloro-4-methylanilino)benzoate is COC(=O)c1cc(N)ccc1Nc1ccc(C)c(Cl)c1.
What is the InChIKey of methyl 5-amino-2-(3-chloro-4-methylanilino)benzoate?
The InChIKey is JQYOQNDUKDGDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c1-9-3-5-11(8-13(9)16)18-14-6-4-10(17)7-12(14)15(19)20-2/h3-8,18H,17H2,1-2H3.
What are the key properties of methyl 5-amino-2-(3-chloro-4-methylanilino)benzoate?
methyl 5-amino-2-(3-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 5-amino-2-(3-chloro-4-methylanilino)benzoate is sourced from PubChem (CID 61313670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).