2-[(3-phenoxyazetidin-1-yl)methyl]benzonitrile

C17H16N2O — CID 77078575

IUPAC2-[(3-phenoxyazetidin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CC(Oc2ccccc2)C1
InChIInChI=1S/C17H16N2O/c18-10-14-6-4-5-7-15(14)11-19-12-17(13-19)20-16-8-2-1-3-9-16/h1-9,17H,11-13H2
InChIKeyVENVLCYLJLQASH-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.82
Rot. Bonds4

About 2-[(3-phenoxyazetidin-1-yl)methyl]benzonitrile

2-[(3-phenoxyazetidin-1-yl)methyl]benzonitrile (PubChem CID 77078575) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 2-[(3-phenoxyazetidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(3-phenoxyazetidin-1-yl)methyl]benzonitrile
PubChem CID77078575
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name2-[(3-phenoxyazetidin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CC(Oc2ccccc2)C1
InChIInChI=1S/C17H16N2O/c18-10-14-6-4-5-7-15(14)11-19-12-17(13-19)20-16-8-2-1-3-9-16/h1-9,17H,11-13H2
InChIKeyVENVLCYLJLQASH-UHFFFAOYSA-N
XLogP2.82
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 171325140
2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]benzonitrile
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2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile
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2-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86311278
2-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]acetic acid
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4-(1-benzylpyrrolidin-3-yl)oxybenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-[(3-phenoxyazetidin-1-yl)methyl]benzonitrile?
The IUPAC name of 2-[(3-phenoxyazetidin-1-yl)methyl]benzonitrile (CID 77078575) is 2-[(3-phenoxyazetidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(3-phenoxyazetidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(3-phenoxyazetidin-1-yl)methyl]benzonitrile is N#Cc1ccccc1CN1CC(Oc2ccccc2)C1.
What is the InChIKey of 2-[(3-phenoxyazetidin-1-yl)methyl]benzonitrile?
The InChIKey is VENVLCYLJLQASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O/c18-10-14-6-4-5-7-15(14)11-19-12-17(13-19)20-16-8-2-1-3-9-16/h1-9,17H,11-13H2.
What are the key properties of 2-[(3-phenoxyazetidin-1-yl)methyl]benzonitrile?
2-[(3-phenoxyazetidin-1-yl)methyl]benzonitrile has a molecular weight of 264.33 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-phenoxyazetidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 77078575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).