3-(oxan-4-yloxy)-5-propoxyaniline

C14H21NO3 — CID 80748850

IUPAC3-(oxan-4-yloxy)-5-propoxyaniline
SMILESCCCOc1cc(N)cc(OC2CCOCC2)c1
InChIInChI=1S/C14H21NO3/c1-2-5-17-13-8-11(15)9-14(10-13)18-12-3-6-16-7-4-12/h8-10,12H,2-7,15H2,1H3
InChIKeyXADNXCLESGCHEN-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.62
Rot. Bonds5

About 3-(oxan-4-yloxy)-5-propoxyaniline

3-(oxan-4-yloxy)-5-propoxyaniline (PubChem CID 80748850) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-(oxan-4-yloxy)-5-propoxyaniline.

Molecular Properties

Compound Name3-(oxan-4-yloxy)-5-propoxyaniline
PubChem CID80748850
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-(oxan-4-yloxy)-5-propoxyaniline
SMILESCCCOc1cc(N)cc(OC2CCOCC2)c1
InChIInChI=1S/C14H21NO3/c1-2-5-17-13-8-11(15)9-14(10-13)18-12-3-6-16-7-4-12/h8-10,12H,2-7,15H2,1H3
InChIKeyXADNXCLESGCHEN-UHFFFAOYSA-N
XLogP2.62
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-yloxy)-5-propoxyaniline?
The IUPAC name of 3-(oxan-4-yloxy)-5-propoxyaniline (CID 80748850) is 3-(oxan-4-yloxy)-5-propoxyaniline.
What is the SMILES notation for 3-(oxan-4-yloxy)-5-propoxyaniline?
The canonical SMILES for 3-(oxan-4-yloxy)-5-propoxyaniline is CCCOc1cc(N)cc(OC2CCOCC2)c1.
What is the InChIKey of 3-(oxan-4-yloxy)-5-propoxyaniline?
The InChIKey is XADNXCLESGCHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-2-5-17-13-8-11(15)9-14(10-13)18-12-3-6-16-7-4-12/h8-10,12H,2-7,15H2,1H3.
What are the key properties of 3-(oxan-4-yloxy)-5-propoxyaniline?
3-(oxan-4-yloxy)-5-propoxyaniline has a molecular weight of 251.33 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-yloxy)-5-propoxyaniline is sourced from PubChem (CID 80748850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).