4-(2-phenylethoxymethyl)benzonitrile

C16H15NO — CID 43128153

IUPAC4-(2-phenylethoxymethyl)benzonitrile
SMILESN#Cc1ccc(COCCc2ccccc2)cc1
InChIInChI=1S/C16H15NO/c17-12-15-6-8-16(9-7-15)13-18-11-10-14-4-2-1-3-5-14/h1-9H,10-11,13H2
InChIKeyASDRSZNFEUYLTO-UHFFFAOYSA-N
MW237.30 g/mol
LogP3.32
Rot. Bonds5

About 4-(2-phenylethoxymethyl)benzonitrile

4-(2-phenylethoxymethyl)benzonitrile (PubChem CID 43128153) has the molecular formula C16H15NO and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-(2-phenylethoxymethyl)benzonitrile.

Molecular Properties

Compound Name4-(2-phenylethoxymethyl)benzonitrile
PubChem CID43128153
Molecular FormulaC16H15NO
Molecular Weight237.30 g/mol
Exact Mass237.12
IUPAC Name4-(2-phenylethoxymethyl)benzonitrile
SMILESN#Cc1ccc(COCCc2ccccc2)cc1
InChIInChI=1S/C16H15NO/c17-12-15-6-8-16(9-7-15)13-18-11-10-14-4-2-1-3-5-14/h1-9H,10-11,13H2
InChIKeyASDRSZNFEUYLTO-UHFFFAOYSA-N
XLogP3.32
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethoxymethyl)benzonitrile?
The IUPAC name of 4-(2-phenylethoxymethyl)benzonitrile (CID 43128153) is 4-(2-phenylethoxymethyl)benzonitrile.
What is the SMILES notation for 4-(2-phenylethoxymethyl)benzonitrile?
The canonical SMILES for 4-(2-phenylethoxymethyl)benzonitrile is N#Cc1ccc(COCCc2ccccc2)cc1.
What is the InChIKey of 4-(2-phenylethoxymethyl)benzonitrile?
The InChIKey is ASDRSZNFEUYLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO/c17-12-15-6-8-16(9-7-15)13-18-11-10-14-4-2-1-3-5-14/h1-9H,10-11,13H2.
What are the key properties of 4-(2-phenylethoxymethyl)benzonitrile?
4-(2-phenylethoxymethyl)benzonitrile has a molecular weight of 237.30 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethoxymethyl)benzonitrile is sourced from PubChem (CID 43128153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).