4,4-diethoxy-2-phenylbutanenitrile

C14H19NO2 — CID 13486179

IUPAC4,4-diethoxy-2-phenylbutanenitrile
SMILESCCOC(CC(C#N)c1ccccc1)OCC
InChIInChI=1S/C14H19NO2/c1-3-16-14(17-4-2)10-13(11-15)12-8-6-5-7-9-12/h5-9,13-14H,3-4,10H2,1-2H3
InChIKeyHWTARGPLTRBZOJ-UHFFFAOYSA-N
MW233.31 g/mol
LogP3.08
Rot. Bonds7

About 4,4-diethoxy-2-phenylbutanenitrile

4,4-diethoxy-2-phenylbutanenitrile (PubChem CID 13486179) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 4,4-diethoxy-2-phenylbutanenitrile.

Molecular Properties

Compound Name4,4-diethoxy-2-phenylbutanenitrile
PubChem CID13486179
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name4,4-diethoxy-2-phenylbutanenitrile
SMILESCCOC(CC(C#N)c1ccccc1)OCC
InChIInChI=1S/C14H19NO2/c1-3-16-14(17-4-2)10-13(11-15)12-8-6-5-7-9-12/h5-9,13-14H,3-4,10H2,1-2H3
InChIKeyHWTARGPLTRBZOJ-UHFFFAOYSA-N
XLogP3.08
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4,4-diethoxy-2-phenylbutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4-diethoxy-2-phenylbutanenitrile?
The IUPAC name of 4,4-diethoxy-2-phenylbutanenitrile (CID 13486179) is 4,4-diethoxy-2-phenylbutanenitrile.
What is the SMILES notation for 4,4-diethoxy-2-phenylbutanenitrile?
The canonical SMILES for 4,4-diethoxy-2-phenylbutanenitrile is CCOC(CC(C#N)c1ccccc1)OCC.
What is the InChIKey of 4,4-diethoxy-2-phenylbutanenitrile?
The InChIKey is HWTARGPLTRBZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-3-16-14(17-4-2)10-13(11-15)12-8-6-5-7-9-12/h5-9,13-14H,3-4,10H2,1-2H3.
What are the key properties of 4,4-diethoxy-2-phenylbutanenitrile?
4,4-diethoxy-2-phenylbutanenitrile has a molecular weight of 233.31 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethoxy-2-phenylbutanenitrile is sourced from PubChem (CID 13486179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).