4-methoxy-3-(oxan-4-ylamino)benzoic acid

C13H17NO4 — CID 55229938

IUPAC4-methoxy-3-(oxan-4-ylamino)benzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC1CCOCC1
InChIInChI=1S/C13H17NO4/c1-17-12-3-2-9(13(15)16)8-11(12)14-10-4-6-18-7-5-10/h2-3,8,10,14H,4-7H2,1H3,(H,15,16)
InChIKeyDNICBTXHEZXNGQ-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.98
Rot. Bonds4

About 4-methoxy-3-(oxan-4-ylamino)benzoic acid

4-methoxy-3-(oxan-4-ylamino)benzoic acid (PubChem CID 55229938) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-methoxy-3-(oxan-4-ylamino)benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-(oxan-4-ylamino)benzoic acid
PubChem CID55229938
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-methoxy-3-(oxan-4-ylamino)benzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC1CCOCC1
InChIInChI=1S/C13H17NO4/c1-17-12-3-2-9(13(15)16)8-11(12)14-10-4-6-18-7-5-10/h2-3,8,10,14H,4-7H2,1H3,(H,15,16)
InChIKeyDNICBTXHEZXNGQ-UHFFFAOYSA-N
XLogP1.98
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-methoxy-3-(oxan-4-ylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-3-(oxepan-4-ylamino)benzamide
CID 65081746
3-methoxy-4-(oxan-4-yloxy)benzoic acid
CID 63935592
3-[(3,4-dimethylcyclohexyl)amino]-4-methoxybenzoic acid
CID 64746815
3-[(1-cyclopropylpyrrolidin-3-yl)amino]-4-methoxybenzoic acid
CID 63742450
3-[(2,6-dimethylcyclohexyl)amino]-4-methoxybenzoic acid
CID 63743628
3-[(2,5-dimethylcyclohexyl)amino]-4-methoxybenzoic acid
CID 64760719
N-[4-methoxy-3-(oxolan-3-ylamino)phenyl]acetamide
CID 63335794
4-methoxy-3-(oxan-4-ylmethoxymethyl)benzoic acid
CID 62387265
4-methoxy-3-(oxolan-2-ylmethylamino)benzoic acid
CID 82836476
N-(2-methoxy-5-methylphenyl)oxolan-3-amine
CID 63331725
methyl 5-fluoro-2-(oxan-4-ylamino)benzoate
CID 43735443
bis[4-methoxy-3-(oxolan-3-yloxy)phenyl]methanone
CID 57156728

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(oxan-4-ylamino)benzoic acid?
The IUPAC name of 4-methoxy-3-(oxan-4-ylamino)benzoic acid (CID 55229938) is 4-methoxy-3-(oxan-4-ylamino)benzoic acid.
What is the SMILES notation for 4-methoxy-3-(oxan-4-ylamino)benzoic acid?
The canonical SMILES for 4-methoxy-3-(oxan-4-ylamino)benzoic acid is COc1ccc(C(=O)O)cc1NC1CCOCC1.
What is the InChIKey of 4-methoxy-3-(oxan-4-ylamino)benzoic acid?
The InChIKey is DNICBTXHEZXNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-17-12-3-2-9(13(15)16)8-11(12)14-10-4-6-18-7-5-10/h2-3,8,10,14H,4-7H2,1H3,(H,15,16).
What are the key properties of 4-methoxy-3-(oxan-4-ylamino)benzoic acid?
4-methoxy-3-(oxan-4-ylamino)benzoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(oxan-4-ylamino)benzoic acid is sourced from PubChem (CID 55229938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).