3-amino-2-(oxan-4-yloxy)benzoic acid

C12H15NO4 — CID 84699973

IUPAC3-amino-2-(oxan-4-yloxy)benzoic acid
SMILESNc1cccc(C(=O)O)c1OC1CCOCC1
InChIInChI=1S/C12H15NO4/c13-10-3-1-2-9(12(14)15)11(10)17-8-4-6-16-7-5-8/h1-3,8H,4-7,13H2,(H,14,15)
InChIKeyFEHZDVNJHVIUPK-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.52
Rot. Bonds3

About 3-amino-2-(oxan-4-yloxy)benzoic acid

3-amino-2-(oxan-4-yloxy)benzoic acid (PubChem CID 84699973) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-amino-2-(oxan-4-yloxy)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(oxan-4-yloxy)benzoic acid
PubChem CID84699973
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name3-amino-2-(oxan-4-yloxy)benzoic acid
SMILESNc1cccc(C(=O)O)c1OC1CCOCC1
InChIInChI=1S/C12H15NO4/c13-10-3-1-2-9(12(14)15)11(10)17-8-4-6-16-7-5-8/h1-3,8H,4-7,13H2,(H,14,15)
InChIKeyFEHZDVNJHVIUPK-UHFFFAOYSA-N
XLogP1.52
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.52
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-(oxolan-3-yloxy)benzoic acid
CID 84688179
3-amino-2-(oxan-4-yloxy)benzamide
CID 112579800
3-amino-2-(1-methylpyrrolidin-3-yl)oxybenzoic acid
CID 117095909
2-amino-6-(oxan-4-yloxy)benzoic acid
CID 107341552
3-methyl-2-(oxolan-3-yloxy)benzoic acid
CID 112689928
3-amino-2-cyclopentyloxybenzamide
CID 112579558
2-amino-3-(oxolan-3-yloxy)benzoic acid
CID 115547271
3-amino-2-aminooxybenzoic acid
CID 54335840
oxan-4-yl 3-amino-2-chlorobenzoate
CID 112580257
3-amino-2-methoxybenzoic acid
CID 19849158
3-amino-2-(2,2,5,5-tetramethyloxolan-3-yl)oxybenzoic acid
CID 107077281
ethyl 3-amino-2-(1-methylpiperidin-4-yl)oxybenzoate
CID 115935772

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(oxan-4-yloxy)benzoic acid?
The IUPAC name of 3-amino-2-(oxan-4-yloxy)benzoic acid (CID 84699973) is 3-amino-2-(oxan-4-yloxy)benzoic acid.
What is the SMILES notation for 3-amino-2-(oxan-4-yloxy)benzoic acid?
The canonical SMILES for 3-amino-2-(oxan-4-yloxy)benzoic acid is Nc1cccc(C(=O)O)c1OC1CCOCC1.
What is the InChIKey of 3-amino-2-(oxan-4-yloxy)benzoic acid?
The InChIKey is FEHZDVNJHVIUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c13-10-3-1-2-9(12(14)15)11(10)17-8-4-6-16-7-5-8/h1-3,8H,4-7,13H2,(H,14,15).
What are the key properties of 3-amino-2-(oxan-4-yloxy)benzoic acid?
3-amino-2-(oxan-4-yloxy)benzoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(oxan-4-yloxy)benzoic acid is sourced from PubChem (CID 84699973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).