3-amino-2-(4-methoxy-N-methylanilino)benzoic acid

C15H16N2O3 — CID 115934754

IUPAC3-amino-2-(4-methoxy-N-methylanilino)benzoic acid
SMILESCOc1ccc(N(C)c2c(N)cccc2C(=O)O)cc1
InChIInChI=1S/C15H16N2O3/c1-17(10-6-8-11(20-2)9-7-10)14-12(15(18)19)4-3-5-13(14)16/h3-9H,16H2,1-2H3,(H,18,19)
InChIKeyPKEJIIVMGUBRKP-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.74
Rot. Bonds4

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

3-amino-2-(4-methoxy-N-methylanilino)benzoic acid (PubChem CID 115934754) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-amino-2-(4-methoxy-N-methylanilino)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(4-methoxy-N-methylanilino)benzoic acid
PubChem CID115934754
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name3-amino-2-(4-methoxy-N-methylanilino)benzoic acid
SMILESCOc1ccc(N(C)c2c(N)cccc2C(=O)O)cc1
InChIInChI=1S/C15H16N2O3/c1-17(10-6-8-11(20-2)9-7-10)14-12(15(18)19)4-3-5-13(14)16/h3-9H,16H2,1-2H3,(H,18,19)
InChIKeyPKEJIIVMGUBRKP-UHFFFAOYSA-N
XLogP2.74
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.74
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

3-amino-2-(3-fluoro-N-methylanilino)benzoic acid
CID 112578745
methyl 3-amino-2-(4-ethyl-N-methylanilino)benzoate
CID 115934758
methyl 2-amino-3-(4-methoxy-N-methylanilino)benzoate
CID 115545752
3-amino-2-methoxybenzoic acid
CID 19849158
5-amino-6-(4-methoxy-N-methylanilino)pyridine-2-carboxylic acid
CID 114406275
ethyl 3-amino-2-(4-fluoro-N-methylanilino)benzoate
CID 115934746
3-amino-2-methoxybenzoic acid;hydrochloride
CID 163206997
3-amino-2-[butan-2-yl(methyl)amino]benzoic acid
CID 112578036
3-amino-2-(N-ethyl-4-fluoroanilino)benzoic acid
CID 115934782
3-amino-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid
CID 112578604
2-(dimethylamino)benzene-1,3-dicarboxylic acid
CID 22767033
2-amino-5-methoxybenzoic acid;hydrochloride
CID 15618229

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-methoxy-N-methylanilino)benzoic acid?
The IUPAC name of 3-amino-2-(4-methoxy-N-methylanilino)benzoic acid (CID 115934754) is 3-amino-2-(4-methoxy-N-methylanilino)benzoic acid.
What is the SMILES notation for 3-amino-2-(4-methoxy-N-methylanilino)benzoic acid?
The canonical SMILES for 3-amino-2-(4-methoxy-N-methylanilino)benzoic acid is COc1ccc(N(C)c2c(N)cccc2C(=O)O)cc1.
What is the InChIKey of 3-amino-2-(4-methoxy-N-methylanilino)benzoic acid?
The InChIKey is PKEJIIVMGUBRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-17(10-6-8-11(20-2)9-7-10)14-12(15(18)19)4-3-5-13(14)16/h3-9H,16H2,1-2H3,(H,18,19).
What are the key properties of 3-amino-2-(4-methoxy-N-methylanilino)benzoic acid?
3-amino-2-(4-methoxy-N-methylanilino)benzoic acid has a molecular weight of 272.30 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-methoxy-N-methylanilino)benzoic acid is sourced from PubChem (CID 115934754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).