3-[(4-phenoxyphenyl)methoxy]azetidine-1-carbonitrile

C17H16N2O2 — CID 118524747

IUPAC3-[(4-phenoxyphenyl)methoxy]azetidine-1-carbonitrile
SMILESN#CN1CC(OCc2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C17H16N2O2/c18-13-19-10-17(11-19)20-12-14-6-8-16(9-7-14)21-15-4-2-1-3-5-15/h1-9,17H,10-12H2
InChIKeyUIQURDYCWQTRBK-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.16
Rot. Bonds5

About 3-[(4-phenoxyphenyl)methoxy]azetidine-1-carbonitrile

3-[(4-phenoxyphenyl)methoxy]azetidine-1-carbonitrile (PubChem CID 118524747) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-[(4-phenoxyphenyl)methoxy]azetidine-1-carbonitrile.

Molecular Properties

Compound Name3-[(4-phenoxyphenyl)methoxy]azetidine-1-carbonitrile
PubChem CID118524747
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name3-[(4-phenoxyphenyl)methoxy]azetidine-1-carbonitrile
SMILESN#CN1CC(OCc2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C17H16N2O2/c18-13-19-10-17(11-19)20-12-14-6-8-16(9-7-14)21-15-4-2-1-3-5-15/h1-9,17H,10-12H2
InChIKeyUIQURDYCWQTRBK-UHFFFAOYSA-N
XLogP3.16
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-phenoxyphenyl)methoxy]azetidine-1-carbonitrile?
The IUPAC name of 3-[(4-phenoxyphenyl)methoxy]azetidine-1-carbonitrile (CID 118524747) is 3-[(4-phenoxyphenyl)methoxy]azetidine-1-carbonitrile.
What is the SMILES notation for 3-[(4-phenoxyphenyl)methoxy]azetidine-1-carbonitrile?
The canonical SMILES for 3-[(4-phenoxyphenyl)methoxy]azetidine-1-carbonitrile is N#CN1CC(OCc2ccc(Oc3ccccc3)cc2)C1.
What is the InChIKey of 3-[(4-phenoxyphenyl)methoxy]azetidine-1-carbonitrile?
The InChIKey is UIQURDYCWQTRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c18-13-19-10-17(11-19)20-12-14-6-8-16(9-7-14)21-15-4-2-1-3-5-15/h1-9,17H,10-12H2.
What are the key properties of 3-[(4-phenoxyphenyl)methoxy]azetidine-1-carbonitrile?
3-[(4-phenoxyphenyl)methoxy]azetidine-1-carbonitrile has a molecular weight of 280.33 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-phenoxyphenyl)methoxy]azetidine-1-carbonitrile is sourced from PubChem (CID 118524747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).