methyl 4-amino-3-(4-chloro-3-methoxyanilino)benzoate

C15H15ClN2O3 — CID 107622924

IUPACmethyl 4-amino-3-(4-chloro-3-methoxyanilino)benzoate
SMILESCOC(=O)c1ccc(N)c(Nc2ccc(Cl)c(OC)c2)c1
InChIInChI=1S/C15H15ClN2O3/c1-20-14-8-10(4-5-11(14)16)18-13-7-9(15(19)21-2)3-6-12(13)17/h3-8,18H,17H2,1-2H3
InChIKeyYOFDFBPWJSIOCP-UHFFFAOYSA-N
MW306.75 g/mol
LogP3.46
Rot. Bonds4

About methyl 4-amino-3-(4-chloro-3-methoxyanilino)benzoate

methyl 4-amino-3-(4-chloro-3-methoxyanilino)benzoate (PubChem CID 107622924) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is methyl 4-amino-3-(4-chloro-3-methoxyanilino)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(4-chloro-3-methoxyanilino)benzoate
PubChem CID107622924
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Namemethyl 4-amino-3-(4-chloro-3-methoxyanilino)benzoate
SMILESCOC(=O)c1ccc(N)c(Nc2ccc(Cl)c(OC)c2)c1
InChIInChI=1S/C15H15ClN2O3/c1-20-14-8-10(4-5-11(14)16)18-13-7-9(15(19)21-2)3-6-12(13)17/h3-8,18H,17H2,1-2H3
InChIKeyYOFDFBPWJSIOCP-UHFFFAOYSA-N
XLogP3.46
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-(3,5-dimethylanilino)benzoate
CID 82784878
methyl 4-amino-3-(2,6-dichloro-3-methylanilino)benzoate
CID 82775518
methyl 4-amino-3-(3-chloro-2-methylanilino)benzoate
CID 82791199
methyl 4-amino-3-methoxybenzoate
CID 602411
methyl 4-amino-3-[3-(dimethylamino)anilino]benzoate
CID 82776085
2-amino-5-(4-chloro-3-methoxyanilino)-4-fluorobenzamide
CID 107622922
methyl 4-amino-3-(4-chloro-2-iodoanilino)benzoate
CID 107637828
methyl 4-[(4-chloro-3-methoxyanilino)methyl]benzoate
CID 107272146
3-amino-N-(4-chloro-3-methoxyphenyl)-4-methoxybenzamide
CID 107620662
methyl 4-(3-chloro-4-methoxyanilino)benzoate
CID 175119032
methyl 4-amino-3-(4-bromo-2,3-dichloroanilino)benzoate
CID 107792962
methyl 4-amino-3-[(2,6-dichlorophenyl)carbamothioylamino]benzoate
CID 11210899

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(4-chloro-3-methoxyanilino)benzoate?
The IUPAC name of methyl 4-amino-3-(4-chloro-3-methoxyanilino)benzoate (CID 107622924) is methyl 4-amino-3-(4-chloro-3-methoxyanilino)benzoate.
What is the SMILES notation for methyl 4-amino-3-(4-chloro-3-methoxyanilino)benzoate?
The canonical SMILES for methyl 4-amino-3-(4-chloro-3-methoxyanilino)benzoate is COC(=O)c1ccc(N)c(Nc2ccc(Cl)c(OC)c2)c1.
What is the InChIKey of methyl 4-amino-3-(4-chloro-3-methoxyanilino)benzoate?
The InChIKey is YOFDFBPWJSIOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-20-14-8-10(4-5-11(14)16)18-13-7-9(15(19)21-2)3-6-12(13)17/h3-8,18H,17H2,1-2H3.
What are the key properties of methyl 4-amino-3-(4-chloro-3-methoxyanilino)benzoate?
methyl 4-amino-3-(4-chloro-3-methoxyanilino)benzoate has a molecular weight of 306.75 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(4-chloro-3-methoxyanilino)benzoate is sourced from PubChem (CID 107622924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).