2-(oxan-4-yl)aniline

C11H15NO — CID 66520856

IUPAC2-(oxan-4-yl)aniline
SMILESNc1ccccc1C1CCOCC1
InChIInChI=1S/C11H15NO/c12-11-4-2-1-3-10(11)9-5-7-13-8-6-9/h1-4,9H,5-8,12H2
InChIKeyILPZNTAHLDGQKW-UHFFFAOYSA-N
MW177.25 g/mol
LogP2.16
Rot. Bonds1

About 2-(oxan-4-yl)aniline

2-(oxan-4-yl)aniline (PubChem CID 66520856) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 2-(oxan-4-yl)aniline.

Molecular Properties

Compound Name2-(oxan-4-yl)aniline
PubChem CID66520856
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name2-(oxan-4-yl)aniline
SMILESNc1ccccc1C1CCOCC1
InChIInChI=1S/C11H15NO/c12-11-4-2-1-3-10(11)9-5-7-13-8-6-9/h1-4,9H,5-8,12H2
InChIKeyILPZNTAHLDGQKW-UHFFFAOYSA-N
XLogP2.16
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(oxan-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-(oxan-4-yl)aniline?
The IUPAC name of 2-(oxan-4-yl)aniline (CID 66520856) is 2-(oxan-4-yl)aniline.
What is the SMILES notation for 2-(oxan-4-yl)aniline?
The canonical SMILES for 2-(oxan-4-yl)aniline is Nc1ccccc1C1CCOCC1.
What is the InChIKey of 2-(oxan-4-yl)aniline?
The InChIKey is ILPZNTAHLDGQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c12-11-4-2-1-3-10(11)9-5-7-13-8-6-9/h1-4,9H,5-8,12H2.
What are the key properties of 2-(oxan-4-yl)aniline?
2-(oxan-4-yl)aniline has a molecular weight of 177.25 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)aniline is sourced from PubChem (CID 66520856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).