3-(2-aminophenyl)-4,5-dimethoxybenzoic acid

C15H15NO4 — CID 82038920

IUPAC3-(2-aminophenyl)-4,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(-c2ccccc2N)c1OC
InChIInChI=1S/C15H15NO4/c1-19-13-8-9(15(17)18)7-11(14(13)20-2)10-5-3-4-6-12(10)16/h3-8H,16H2,1-2H3,(H,17,18)
InChIKeyTXEMSDWVTTXDGQ-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.65
Rot. Bonds4

About 3-(2-aminophenyl)-4,5-dimethoxybenzoic acid

3-(2-aminophenyl)-4,5-dimethoxybenzoic acid (PubChem CID 82038920) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3-(2-aminophenyl)-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name3-(2-aminophenyl)-4,5-dimethoxybenzoic acid
PubChem CID82038920
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name3-(2-aminophenyl)-4,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(-c2ccccc2N)c1OC
InChIInChI=1S/C15H15NO4/c1-19-13-8-9(15(17)18)7-11(14(13)20-2)10-5-3-4-6-12(10)16/h3-8H,16H2,1-2H3,(H,17,18)
InChIKeyTXEMSDWVTTXDGQ-UHFFFAOYSA-N
XLogP2.65
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.65
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-(2-chlorophenyl)-4,5-dimethoxybenzoic acid
CID 82039088
4-amino-3-(2-methoxyphenyl)benzoic acid
CID 82293590
3-(5-amino-1,2-oxazol-3-yl)-4,5-dimethoxybenzoic acid
CID 117414574
4-(2-aminophenoxy)-3-methoxybenzoic acid
CID 69280746
3,4-dibenzoyloxy-5-methoxybenzoic acid
CID 90121898
4-amino-3-methoxybenzoic acid;ethane
CID 91282219
3-(cyanomethyl)-4,5-dimethoxybenzoic acid
CID 117315228
[3-(2-aminophenyl)-4-methoxyphenyl]methanol
CID 175863729
3-acetyloxy-5-amino-4-methoxybenzoic acid;hydrochloride
CID 131859893
3-fluoro-5-(2-methoxyphenyl)-4-methylbenzoic acid
CID 176508630
3,4-dimethoxybenzoic acid;methanol
CID 144580050
6-amino-2,3,4-trimethoxybenzoic acid
CID 13036392

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-4,5-dimethoxybenzoic acid?
The IUPAC name of 3-(2-aminophenyl)-4,5-dimethoxybenzoic acid (CID 82038920) is 3-(2-aminophenyl)-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 3-(2-aminophenyl)-4,5-dimethoxybenzoic acid?
The canonical SMILES for 3-(2-aminophenyl)-4,5-dimethoxybenzoic acid is COc1cc(C(=O)O)cc(-c2ccccc2N)c1OC.
What is the InChIKey of 3-(2-aminophenyl)-4,5-dimethoxybenzoic acid?
The InChIKey is TXEMSDWVTTXDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-19-13-8-9(15(17)18)7-11(14(13)20-2)10-5-3-4-6-12(10)16/h3-8H,16H2,1-2H3,(H,17,18).
What are the key properties of 3-(2-aminophenyl)-4,5-dimethoxybenzoic acid?
3-(2-aminophenyl)-4,5-dimethoxybenzoic acid has a molecular weight of 273.29 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 82038920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).