5-[4-(2-hydroxypropyl)phenoxy]pentanenitrile

C14H19NO2 — CID 113323096

IUPAC5-[4-(2-hydroxypropyl)phenoxy]pentanenitrile
SMILESCC(O)Cc1ccc(OCCCCC#N)cc1
InChIInChI=1S/C14H19NO2/c1-12(16)11-13-5-7-14(8-6-13)17-10-4-2-3-9-15/h5-8,12,16H,2-4,10-11H2,1H3
InChIKeyAQLRGTGKYDPHQF-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.68
Rot. Bonds7

About 5-[4-(2-hydroxypropyl)phenoxy]pentanenitrile

5-[4-(2-hydroxypropyl)phenoxy]pentanenitrile (PubChem CID 113323096) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 5-[4-(2-hydroxypropyl)phenoxy]pentanenitrile.

Molecular Properties

Compound Name5-[4-(2-hydroxypropyl)phenoxy]pentanenitrile
PubChem CID113323096
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name5-[4-(2-hydroxypropyl)phenoxy]pentanenitrile
SMILESCC(O)Cc1ccc(OCCCCC#N)cc1
InChIInChI=1S/C14H19NO2/c1-12(16)11-13-5-7-14(8-6-13)17-10-4-2-3-9-15/h5-8,12,16H,2-4,10-11H2,1H3
InChIKeyAQLRGTGKYDPHQF-UHFFFAOYSA-N
XLogP2.68
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-methoxybutoxy)phenyl]propan-2-ol
CID 104648035
4-[4-(2-hydroxypropyl)phenoxy]butan-1-ol
CID 115495833
5-[4-(2-hydroxypropyl)phenoxy]-2,2-dimethylpentanenitrile
CID 115495729
7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile
CID 102361526
1-[4-(3-fluoropropoxy)phenyl]propan-2-ol
CID 115495812
5-[4-[(1R)-1-hydroxypropyl]phenoxy]pentanenitrile
CID 78933493
3-[4-[7-[4-(2-cyanoethyl)phenoxy]heptoxy]phenyl]propanenitrile
CID 67069748
1-[4-(2-isothiocyanatoethoxy)phenyl]propan-2-ol
CID 56629229
6-[4-(4-butoxyphenyl)phenoxy]hexanenitrile
CID 102269958
4-(2-hydroxypropyl)benzonitrile
CID 66671297
1-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-2-ol
CID 115495880
methyl 3-[4-(2-hydroxypropyl)phenoxy]propanoate
CID 113323144

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-hydroxypropyl)phenoxy]pentanenitrile?
The IUPAC name of 5-[4-(2-hydroxypropyl)phenoxy]pentanenitrile (CID 113323096) is 5-[4-(2-hydroxypropyl)phenoxy]pentanenitrile.
What is the SMILES notation for 5-[4-(2-hydroxypropyl)phenoxy]pentanenitrile?
The canonical SMILES for 5-[4-(2-hydroxypropyl)phenoxy]pentanenitrile is CC(O)Cc1ccc(OCCCCC#N)cc1.
What is the InChIKey of 5-[4-(2-hydroxypropyl)phenoxy]pentanenitrile?
The InChIKey is AQLRGTGKYDPHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-12(16)11-13-5-7-14(8-6-13)17-10-4-2-3-9-15/h5-8,12,16H,2-4,10-11H2,1H3.
What are the key properties of 5-[4-(2-hydroxypropyl)phenoxy]pentanenitrile?
5-[4-(2-hydroxypropyl)phenoxy]pentanenitrile has a molecular weight of 233.31 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-hydroxypropyl)phenoxy]pentanenitrile is sourced from PubChem (CID 113323096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).