3-methyl-2-(oxan-2-yloxy)-4-phenylbutanenitrile

C16H21NO2 — CID 102467228

IUPAC3-methyl-2-(oxan-2-yloxy)-4-phenylbutanenitrile
SMILESCC(Cc1ccccc1)C(C#N)OC1CCCCO1
InChIInChI=1S/C16H21NO2/c1-13(11-14-7-3-2-4-8-14)15(12-17)19-16-9-5-6-10-18-16/h2-4,7-8,13,15-16H,5-6,9-11H2,1H3
InChIKeyGOUCPDNPISTOBG-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.30
Rot. Bonds5

About 3-methyl-2-(oxan-2-yloxy)-4-phenylbutanenitrile

3-methyl-2-(oxan-2-yloxy)-4-phenylbutanenitrile (PubChem CID 102467228) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-methyl-2-(oxan-2-yloxy)-4-phenylbutanenitrile.

Molecular Properties

Compound Name3-methyl-2-(oxan-2-yloxy)-4-phenylbutanenitrile
PubChem CID102467228
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3-methyl-2-(oxan-2-yloxy)-4-phenylbutanenitrile
SMILESCC(Cc1ccccc1)C(C#N)OC1CCCCO1
InChIInChI=1S/C16H21NO2/c1-13(11-14-7-3-2-4-8-14)15(12-17)19-16-9-5-6-10-18-16/h2-4,7-8,13,15-16H,5-6,9-11H2,1H3
InChIKeyGOUCPDNPISTOBG-UHFFFAOYSA-N
XLogP3.30
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(oxan-2-yloxy)-3-phenylpropanenitrile
CID 14767297
methyl (2S)-2-(oxan-2-yloxy)-3-phenylpropanoate
CID 14804719
(E)-2-(oxan-2-yloxy)-4-phenylbut-3-enenitrile
CID 11593933
2-[(2S)-2-(oxan-2-yloxy)propoxy]benzonitrile
CID 175791848
bis(oxan-2-yl) 2-benzylpropanedioate
CID 14723470
methyl 2-[[(2R)-2-(oxan-2-yloxy)-3-phenylpropyl]-[(1R)-1-phenylethyl]amino]acetate
CID 68826511
2-[(1R)-1-(2-bromophenyl)ethoxy]oxane
CID 59069780
2-[(2S)-1-[2-[(2S)-2-(oxan-2-yloxy)propoxy]phenoxy]propan-2-yl]oxyoxane
CID 10475739
2-[1-(3-phenylmethoxybutoxy)propan-2-yloxy]oxane
CID 174209322
oxan-2-yl (2R)-2-hydroxy-3-phenylpropanoate
CID 131720683
benzyl-[(2R,3R)-1-hydroxy-3-(oxan-2-yloxy)butan-2-yl]carbamic acid
CID 118237094
benzyl 6-methyl-3-(oxan-2-yloxy)heptanoate
CID 10568752

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(oxan-2-yloxy)-4-phenylbutanenitrile?
The IUPAC name of 3-methyl-2-(oxan-2-yloxy)-4-phenylbutanenitrile (CID 102467228) is 3-methyl-2-(oxan-2-yloxy)-4-phenylbutanenitrile.
What is the SMILES notation for 3-methyl-2-(oxan-2-yloxy)-4-phenylbutanenitrile?
The canonical SMILES for 3-methyl-2-(oxan-2-yloxy)-4-phenylbutanenitrile is CC(Cc1ccccc1)C(C#N)OC1CCCCO1.
What is the InChIKey of 3-methyl-2-(oxan-2-yloxy)-4-phenylbutanenitrile?
The InChIKey is GOUCPDNPISTOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-13(11-14-7-3-2-4-8-14)15(12-17)19-16-9-5-6-10-18-16/h2-4,7-8,13,15-16H,5-6,9-11H2,1H3.
What are the key properties of 3-methyl-2-(oxan-2-yloxy)-4-phenylbutanenitrile?
3-methyl-2-(oxan-2-yloxy)-4-phenylbutanenitrile has a molecular weight of 259.35 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(oxan-2-yloxy)-4-phenylbutanenitrile is sourced from PubChem (CID 102467228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).