2-methoxy-4-[1-(oxetan-3-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]aniline

C14H21N2O3P — CID 166863272

IUPAC2-methoxy-4-[1-(oxetan-3-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]aniline
SMILESCOc1cc(P2(=O)CCN(C3COC3)CC2)ccc1N
InChIInChI=1S/C14H21N2O3P/c1-18-14-8-12(2-3-13(14)15)20(17)6-4-16(5-7-20)11-9-19-10-11/h2-3,8,11H,4-7,9-10,15H2,1H3
InChIKeyAQJJTFGGQNVWLZ-UHFFFAOYSA-N
MW296.31 g/mol
LogP0.98
Rot. Bonds3

About 2-methoxy-4-[1-(oxetan-3-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]aniline

2-methoxy-4-[1-(oxetan-3-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]aniline (PubChem CID 166863272) has the molecular formula C14H21N2O3P and a molecular weight of 296.31 g/mol. Its IUPAC name is 2-methoxy-4-[1-(oxetan-3-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]aniline.

Molecular Properties

Compound Name2-methoxy-4-[1-(oxetan-3-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]aniline
PubChem CID166863272
Molecular FormulaC14H21N2O3P
Molecular Weight296.31 g/mol
Exact Mass296.13
IUPAC Name2-methoxy-4-[1-(oxetan-3-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]aniline
SMILESCOc1cc(P2(=O)CCN(C3COC3)CC2)ccc1N
InChIInChI=1S/C14H21N2O3P/c1-18-14-8-12(2-3-13(14)15)20(17)6-4-16(5-7-20)11-9-19-10-11/h2-3,8,11H,4-7,9-10,15H2,1H3
InChIKeyAQJJTFGGQNVWLZ-UHFFFAOYSA-N
XLogP0.98
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methoxy-4-[1-(oxetan-3-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]aniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[1-(oxetan-3-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]aniline?
The IUPAC name of 2-methoxy-4-[1-(oxetan-3-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]aniline (CID 166863272) is 2-methoxy-4-[1-(oxetan-3-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]aniline.
What is the SMILES notation for 2-methoxy-4-[1-(oxetan-3-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]aniline?
The canonical SMILES for 2-methoxy-4-[1-(oxetan-3-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]aniline is COc1cc(P2(=O)CCN(C3COC3)CC2)ccc1N.
What is the InChIKey of 2-methoxy-4-[1-(oxetan-3-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]aniline?
The InChIKey is AQJJTFGGQNVWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N2O3P/c1-18-14-8-12(2-3-13(14)15)20(17)6-4-16(5-7-20)11-9-19-10-11/h2-3,8,11H,4-7,9-10,15H2,1H3.
What are the key properties of 2-methoxy-4-[1-(oxetan-3-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]aniline?
2-methoxy-4-[1-(oxetan-3-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]aniline has a molecular weight of 296.31 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[1-(oxetan-3-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]aniline is sourced from PubChem (CID 166863272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).