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'}

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Related Compounds

1,3,3-triethoxypropylbenzene
CID 3754405
ethane;2-phenylbutanenitrile
CID 91343198
4-(4-ethylphenyl)-4-methoxy-2-phenylbutanenitrile
CID 140967597
2-phenylpent-4-ynenitrile
CID 121216433
1-ethylsulfonylethane;2-phenylbutanenitrile
CID 174853089
3-hydroxy-2-phenylpropanenitrile
CID 11008065
4,4-diethoxy-2-methyl-N-[(1R)-1-phenylethyl]butanamide
CID 118589322
3-[butan-2-yl(methyl)amino]-2-phenylpropanenitrile
CID 64538564
[(1S,2S)-1-ethoxy-2-methoxy-2-phenylethyl]benzene
CID 143834566
4-bromo-2-phenylbutanenitrile
CID 21424265
(1R)-4,4-diethoxy-1-phenylbutan-1-ol
CID 102265483
N-(2,2-diethoxyethyl)-2,2-diphenylethanamine
CID 70269046

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).