3-amino-4-(4-chloro-2-methoxy-5-methylanilino)benzoic acid

C15H15ClN2O3 — CID 60989481

IUPAC3-amino-4-(4-chloro-2-methoxy-5-methylanilino)benzoic acid
SMILESCOc1cc(Cl)c(C)cc1Nc1ccc(C(=O)O)cc1N
InChIInChI=1S/C15H15ClN2O3/c1-8-5-13(14(21-2)7-10(8)16)18-12-4-3-9(15(19)20)6-11(12)17/h3-7,18H,17H2,1-2H3,(H,19,20)
InChIKeyNXODIMLURLZUJP-UHFFFAOYSA-N
MW306.75 g/mol
LogP3.68
Rot. Bonds4

About 3-amino-4-(4-chloro-2-methoxy-5-methylanilino)benzoic acid

3-amino-4-(4-chloro-2-methoxy-5-methylanilino)benzoic acid (PubChem CID 60989481) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 3-amino-4-(4-chloro-2-methoxy-5-methylanilino)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(4-chloro-2-methoxy-5-methylanilino)benzoic acid
PubChem CID60989481
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name3-amino-4-(4-chloro-2-methoxy-5-methylanilino)benzoic acid
SMILESCOc1cc(Cl)c(C)cc1Nc1ccc(C(=O)O)cc1N
InChIInChI=1S/C15H15ClN2O3/c1-8-5-13(14(21-2)7-10(8)16)18-12-4-3-9(15(19)20)6-11(12)17/h3-7,18H,17H2,1-2H3,(H,19,20)
InChIKeyNXODIMLURLZUJP-UHFFFAOYSA-N
XLogP3.68
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-N-(4-chloro-2-methoxy-5-methylphenyl)benzene-1,2-diamine
CID 115468524
5-chloro-6-(4-chloro-2-methoxy-5-methylanilino)pyridine-3-carboxylic acid
CID 28529893
methyl 3-amino-4-(2-bromo-5-chloro-4-methylanilino)benzoate
CID 104725063
4-amino-3-(2,5-dichloro-4-methylanilino)benzoic acid
CID 104728053
3-amino-4-(2,5-dichloroanilino)benzoic acid
CID 54888772
3-bromo-4-(4-chloro-2-methoxy-5-methylanilino)benzenecarbothioamide
CID 82786859
3-amino-4-(4-fluoro-2-methylanilino)benzoic acid
CID 54888083
4-(4-chloro-2-methoxy-5-methylanilino)-6-methylpyridine-3-carboxylic acid
CID 81227803
3-amino-4-(2-fluoro-3-methylanilino)benzoic acid
CID 114254947
4-bromo-2-N-(4-chloro-2-methoxy-5-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 116735392
3,5-diamino-N-(4-chloro-2-methoxy-5-methylphenyl)benzamide
CID 61091211
N-(4-chloro-2-methoxy-5-methylphenyl)-3-methoxy-4-methylbenzamide
CID 9083792

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-chloro-2-methoxy-5-methylanilino)benzoic acid?
The IUPAC name of 3-amino-4-(4-chloro-2-methoxy-5-methylanilino)benzoic acid (CID 60989481) is 3-amino-4-(4-chloro-2-methoxy-5-methylanilino)benzoic acid.
What is the SMILES notation for 3-amino-4-(4-chloro-2-methoxy-5-methylanilino)benzoic acid?
The canonical SMILES for 3-amino-4-(4-chloro-2-methoxy-5-methylanilino)benzoic acid is COc1cc(Cl)c(C)cc1Nc1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-(4-chloro-2-methoxy-5-methylanilino)benzoic acid?
The InChIKey is NXODIMLURLZUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-8-5-13(14(21-2)7-10(8)16)18-12-4-3-9(15(19)20)6-11(12)17/h3-7,18H,17H2,1-2H3,(H,19,20).
What are the key properties of 3-amino-4-(4-chloro-2-methoxy-5-methylanilino)benzoic acid?
3-amino-4-(4-chloro-2-methoxy-5-methylanilino)benzoic acid has a molecular weight of 306.75 g/mol, XLogP of 3.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-chloro-2-methoxy-5-methylanilino)benzoic acid is sourced from PubChem (CID 60989481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).