5-[4-(2-hydroxypropyl)phenoxy]-2,2-dimethylpentanenitrile

C16H23NO2 — CID 115495729

IUPAC5-[4-(2-hydroxypropyl)phenoxy]-2,2-dimethylpentanenitrile
SMILESCC(O)Cc1ccc(OCCCC(C)(C)C#N)cc1
InChIInChI=1S/C16H23NO2/c1-13(18)11-14-5-7-15(8-6-14)19-10-4-9-16(2,3)12-17/h5-8,13,18H,4,9-11H2,1-3H3
InChIKeyOKSFKJZFYYVCJM-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.32
Rot. Bonds7

About 5-[4-(2-hydroxypropyl)phenoxy]-2,2-dimethylpentanenitrile

5-[4-(2-hydroxypropyl)phenoxy]-2,2-dimethylpentanenitrile (PubChem CID 115495729) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 5-[4-(2-hydroxypropyl)phenoxy]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[4-(2-hydroxypropyl)phenoxy]-2,2-dimethylpentanenitrile
PubChem CID115495729
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name5-[4-(2-hydroxypropyl)phenoxy]-2,2-dimethylpentanenitrile
SMILESCC(O)Cc1ccc(OCCCC(C)(C)C#N)cc1
InChIInChI=1S/C16H23NO2/c1-13(18)11-14-5-7-15(8-6-14)19-10-4-9-16(2,3)12-17/h5-8,13,18H,4,9-11H2,1-3H3
InChIKeyOKSFKJZFYYVCJM-UHFFFAOYSA-N
XLogP3.32
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.32
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

5-[4-(2-hydroxypropyl)phenoxy]pentanenitrile
CID 113323096
2,2-dimethyl-5-(4-propylphenoxy)pentanenitrile
CID 65257814
5-[4-[(1S)-1-aminoethyl]phenoxy]-2,2-dimethylpentanenitrile
CID 65256682
4-[4-(2-hydroxypropyl)phenoxy]butan-1-ol
CID 115495833
1-[4-(3-fluoropropoxy)phenyl]propan-2-ol
CID 115495812
1-[4-(4-methoxybutoxy)phenyl]propan-2-ol
CID 104648035
5-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]-2,2-dimethylpentanenitrile
CID 107720244
6-[4-(2-methoxyethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106710432
2,2-dimethyl-5-[4-(propylaminomethyl)phenoxy]pentanenitrile
CID 65256293
4-[4-(cyanomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253649
6-(4-aminophenoxy)-2,2-dimethylhexanenitrile
CID 106708279
4-[4-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253458

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-hydroxypropyl)phenoxy]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[4-(2-hydroxypropyl)phenoxy]-2,2-dimethylpentanenitrile (CID 115495729) is 5-[4-(2-hydroxypropyl)phenoxy]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[4-(2-hydroxypropyl)phenoxy]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[4-(2-hydroxypropyl)phenoxy]-2,2-dimethylpentanenitrile is CC(O)Cc1ccc(OCCCC(C)(C)C#N)cc1.
What is the InChIKey of 5-[4-(2-hydroxypropyl)phenoxy]-2,2-dimethylpentanenitrile?
The InChIKey is OKSFKJZFYYVCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-13(18)11-14-5-7-15(8-6-14)19-10-4-9-16(2,3)12-17/h5-8,13,18H,4,9-11H2,1-3H3.
What are the key properties of 5-[4-(2-hydroxypropyl)phenoxy]-2,2-dimethylpentanenitrile?
5-[4-(2-hydroxypropyl)phenoxy]-2,2-dimethylpentanenitrile has a molecular weight of 261.37 g/mol, XLogP of 3.32, 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]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 115495729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).