4-(2-phenylpropan-2-yloxy)butanenitrile

C13H17NO — CID 174653119

IUPAC4-(2-phenylpropan-2-yloxy)butanenitrile
SMILESCC(C)(OCCCC#N)c1ccccc1
InChIInChI=1S/C13H17NO/c1-13(2,15-11-7-6-10-14)12-8-4-3-5-9-12/h3-5,8-9H,6-7,11H2,1-2H3
InChIKeyFQFUYDATYTXXSO-UHFFFAOYSA-N
MW203.28 g/mol
LogP3.24
Rot. Bonds5

About 4-(2-phenylpropan-2-yloxy)butanenitrile

4-(2-phenylpropan-2-yloxy)butanenitrile (PubChem CID 174653119) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 4-(2-phenylpropan-2-yloxy)butanenitrile.

Molecular Properties

Compound Name4-(2-phenylpropan-2-yloxy)butanenitrile
PubChem CID174653119
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name4-(2-phenylpropan-2-yloxy)butanenitrile
SMILESCC(C)(OCCCC#N)c1ccccc1
InChIInChI=1S/C13H17NO/c1-13(2,15-11-7-6-10-14)12-8-4-3-5-9-12/h3-5,8-9H,6-7,11H2,1-2H3
InChIKeyFQFUYDATYTXXSO-UHFFFAOYSA-N
XLogP3.24
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 53.24
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

trimethyl-[3-(2-phenylpropan-2-yloxy)prop-1-ynyl]silane
CID 134889522
N-(3-cyanopropyl)-2,2,4-trimethyl-4-phenylpentanamide
CID 142109230
5-(1-phenylethoxy)pentanenitrile
CID 55136374
3-cyano-N-(2-hydroxy-2-phenylpropyl)propane-1-sulfonamide
CID 71911317
2,4-dimethyl-4-phenyloctanedinitrile
CID 21433063
(2S)-2-hydroxy-6-trityloxyhexanenitrile
CID 101359506
7-(2-methoxy-3-trityloxypropoxy)heptanenitrile
CID 10253601
4-(2-methylbut-3-en-2-yloxy)butanenitrile
CID 174641186
4,4-dimethoxy-4-phenylbutanenitrile
CID 13065938
O-(3-cyanopropyl) benzenecarbothioate
CID 169100429
4-(2-phenylethynoxy)butanenitrile
CID 142720134
2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174400461

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylpropan-2-yloxy)butanenitrile?
The IUPAC name of 4-(2-phenylpropan-2-yloxy)butanenitrile (CID 174653119) is 4-(2-phenylpropan-2-yloxy)butanenitrile.
What is the SMILES notation for 4-(2-phenylpropan-2-yloxy)butanenitrile?
The canonical SMILES for 4-(2-phenylpropan-2-yloxy)butanenitrile is CC(C)(OCCCC#N)c1ccccc1.
What is the InChIKey of 4-(2-phenylpropan-2-yloxy)butanenitrile?
The InChIKey is FQFUYDATYTXXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-13(2,15-11-7-6-10-14)12-8-4-3-5-9-12/h3-5,8-9H,6-7,11H2,1-2H3.
What are the key properties of 4-(2-phenylpropan-2-yloxy)butanenitrile?
4-(2-phenylpropan-2-yloxy)butanenitrile has a molecular weight of 203.28 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylpropan-2-yloxy)butanenitrile is sourced from PubChem (CID 174653119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).