3-[[4-(4-methylphenyl)phenyl]methoxy]azetidine-1-carbonitrile

C18H18N2O — CID 118524855

IUPAC3-[[4-(4-methylphenyl)phenyl]methoxy]azetidine-1-carbonitrile
SMILESCc1ccc(-c2ccc(COC3CN(C#N)C3)cc2)cc1
InChIInChI=1S/C18H18N2O/c1-14-2-6-16(7-3-14)17-8-4-15(5-9-17)12-21-18-10-20(11-18)13-19/h2-9,18H,10-12H2,1H3
InChIKeyZFVIUFGPJQNLIT-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.34
Rot. Bonds4

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

3-[[4-(4-methylphenyl)phenyl]methoxy]azetidine-1-carbonitrile (PubChem CID 118524855) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-[[4-(4-methylphenyl)phenyl]methoxy]azetidine-1-carbonitrile.

Molecular Properties

Compound Name3-[[4-(4-methylphenyl)phenyl]methoxy]azetidine-1-carbonitrile
PubChem CID118524855
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name3-[[4-(4-methylphenyl)phenyl]methoxy]azetidine-1-carbonitrile
SMILESCc1ccc(-c2ccc(COC3CN(C#N)C3)cc2)cc1
InChIInChI=1S/C18H18N2O/c1-14-2-6-16(7-3-14)17-8-4-15(5-9-17)12-21-18-10-20(11-18)13-19/h2-9,18H,10-12H2,1H3
InChIKeyZFVIUFGPJQNLIT-UHFFFAOYSA-N
XLogP3.34
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-methylphenyl)phenyl]methoxy]azetidine-1-carbonitrile?
The IUPAC name of 3-[[4-(4-methylphenyl)phenyl]methoxy]azetidine-1-carbonitrile (CID 118524855) is 3-[[4-(4-methylphenyl)phenyl]methoxy]azetidine-1-carbonitrile.
What is the SMILES notation for 3-[[4-(4-methylphenyl)phenyl]methoxy]azetidine-1-carbonitrile?
The canonical SMILES for 3-[[4-(4-methylphenyl)phenyl]methoxy]azetidine-1-carbonitrile is Cc1ccc(-c2ccc(COC3CN(C#N)C3)cc2)cc1.
What is the InChIKey of 3-[[4-(4-methylphenyl)phenyl]methoxy]azetidine-1-carbonitrile?
The InChIKey is ZFVIUFGPJQNLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-14-2-6-16(7-3-14)17-8-4-15(5-9-17)12-21-18-10-20(11-18)13-19/h2-9,18H,10-12H2,1H3.
What are the key properties of 3-[[4-(4-methylphenyl)phenyl]methoxy]azetidine-1-carbonitrile?
3-[[4-(4-methylphenyl)phenyl]methoxy]azetidine-1-carbonitrile has a molecular weight of 278.36 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methylphenyl)phenyl]methoxy]azetidine-1-carbonitrile is sourced from PubChem (CID 118524855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).