3-(oxetan-3-yl)aniline

C9H11NO — CID 67958082

IUPAC3-(oxetan-3-yl)aniline
SMILESNc1cccc(C2COC2)c1
InChIInChI=1S/C9H11NO/c10-9-3-1-2-7(4-9)8-5-11-6-8/h1-4,8H,5-6,10H2
InChIKeyXNLQADAFMDCAAK-UHFFFAOYSA-N
MW149.19 g/mol
LogP1.38
Rot. Bonds1

About 3-(oxetan-3-yl)aniline

3-(oxetan-3-yl)aniline (PubChem CID 67958082) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 3-(oxetan-3-yl)aniline.

Molecular Properties

Compound Name3-(oxetan-3-yl)aniline
PubChem CID67958082
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name3-(oxetan-3-yl)aniline
SMILESNc1cccc(C2COC2)c1
InChIInChI=1S/C9H11NO/c10-9-3-1-2-7(4-9)8-5-11-6-8/h1-4,8H,5-6,10H2
InChIKeyXNLQADAFMDCAAK-UHFFFAOYSA-N
XLogP1.38
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.38
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-(oxetan-3-yl)aniline?
The IUPAC name of 3-(oxetan-3-yl)aniline (CID 67958082) is 3-(oxetan-3-yl)aniline.
What is the SMILES notation for 3-(oxetan-3-yl)aniline?
The canonical SMILES for 3-(oxetan-3-yl)aniline is Nc1cccc(C2COC2)c1.
What is the InChIKey of 3-(oxetan-3-yl)aniline?
The InChIKey is XNLQADAFMDCAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c10-9-3-1-2-7(4-9)8-5-11-6-8/h1-4,8H,5-6,10H2.
What are the key properties of 3-(oxetan-3-yl)aniline?
3-(oxetan-3-yl)aniline has a molecular weight of 149.19 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxetan-3-yl)aniline is sourced from PubChem (CID 67958082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).