3-(oxan-4-yl)aniline

C11H15NO — CID 59325300

IUPAC3-(oxan-4-yl)aniline
SMILESNc1cccc(C2CCOCC2)c1
InChIInChI=1S/C11H15NO/c12-11-3-1-2-10(8-11)9-4-6-13-7-5-9/h1-3,8-9H,4-7,12H2
InChIKeyLRCBWZYCGVEGAR-UHFFFAOYSA-N
MW177.25 g/mol
LogP2.16
Rot. Bonds1

About 3-(oxan-4-yl)aniline

3-(oxan-4-yl)aniline (PubChem CID 59325300) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 3-(oxan-4-yl)aniline.

Molecular Properties

Compound Name3-(oxan-4-yl)aniline
PubChem CID59325300
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name3-(oxan-4-yl)aniline
SMILESNc1cccc(C2CCOCC2)c1
InChIInChI=1S/C11H15NO/c12-11-3-1-2-10(8-11)9-4-6-13-7-5-9/h1-3,8-9H,4-7,12H2
InChIKeyLRCBWZYCGVEGAR-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-yl)aniline?
The IUPAC name of 3-(oxan-4-yl)aniline (CID 59325300) is 3-(oxan-4-yl)aniline.
What is the SMILES notation for 3-(oxan-4-yl)aniline?
The canonical SMILES for 3-(oxan-4-yl)aniline is Nc1cccc(C2CCOCC2)c1.
What is the InChIKey of 3-(oxan-4-yl)aniline?
The InChIKey is LRCBWZYCGVEGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c12-11-3-1-2-10(8-11)9-4-6-13-7-5-9/h1-3,8-9H,4-7,12H2.
What are the key properties of 3-(oxan-4-yl)aniline?
3-(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 3-(oxan-4-yl)aniline is sourced from PubChem (CID 59325300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).