3-hydroxy-2-(4-methoxyphenyl)-3-propylhexanenitrile

C16H23NO2 — CID 143207449

IUPAC3-hydroxy-2-(4-methoxyphenyl)-3-propylhexanenitrile
SMILESCCCC(O)(CCC)C(C#N)c1ccc(OC)cc1
InChIInChI=1S/C16H23NO2/c1-4-10-16(18,11-5-2)15(12-17)13-6-8-14(19-3)9-7-13/h6-9,15,18H,4-5,10-11H2,1-3H3
InChIKeyJNNXQYVNLQNDKN-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.63
Rot. Bonds7

About 3-hydroxy-2-(4-methoxyphenyl)-3-propylhexanenitrile

3-hydroxy-2-(4-methoxyphenyl)-3-propylhexanenitrile (PubChem CID 143207449) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-hydroxy-2-(4-methoxyphenyl)-3-propylhexanenitrile.

Molecular Properties

Compound Name3-hydroxy-2-(4-methoxyphenyl)-3-propylhexanenitrile
PubChem CID143207449
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name3-hydroxy-2-(4-methoxyphenyl)-3-propylhexanenitrile
SMILESCCCC(O)(CCC)C(C#N)c1ccc(OC)cc1
InChIInChI=1S/C16H23NO2/c1-4-10-16(18,11-5-2)15(12-17)13-6-8-14(19-3)9-7-13/h6-9,15,18H,4-5,10-11H2,1-3H3
InChIKeyJNNXQYVNLQNDKN-UHFFFAOYSA-N
XLogP3.63
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 ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-2-(4-methoxyphenyl)-3,5-dimethylhex-4-enenitrile
CID 12644570
2-(4-methoxyanilino)-2-methylpentanenitrile
CID 60988166
2-(4-methoxyphenyl)-3,3-dimethyl-5-oxohexanenitrile
CID 12644572
2-ethyl-1-(4-methoxyphenyl)butane-1,2-diol
CID 103449306
1-(4-methoxyphenyl)pentan-1-ol
CID 10176510
(1S)-1-(4-methoxyphenyl)hexan-1-ol
CID 102325483
5-(4-methoxyphenyl)nonan-5-ol
CID 15695648
4-ethyl-2-(4-methoxyphenyl)-3-oxohexanenitrile
CID 43334322
1-(dimethylamino)-3-ethyl-2-(4-methoxyphenyl)heptan-3-ol
CID 143436488
ethyl 2-cyano-2-(6-methoxynaphthalen-2-yl)acetate
CID 135011770
2-[(4-methoxyphenyl)-triethylsilylmethyl]propanedinitrile
CID 166636969
2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 159061964

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(4-methoxyphenyl)-3-propylhexanenitrile?
The IUPAC name of 3-hydroxy-2-(4-methoxyphenyl)-3-propylhexanenitrile (CID 143207449) is 3-hydroxy-2-(4-methoxyphenyl)-3-propylhexanenitrile.
What is the SMILES notation for 3-hydroxy-2-(4-methoxyphenyl)-3-propylhexanenitrile?
The canonical SMILES for 3-hydroxy-2-(4-methoxyphenyl)-3-propylhexanenitrile is CCCC(O)(CCC)C(C#N)c1ccc(OC)cc1.
What is the InChIKey of 3-hydroxy-2-(4-methoxyphenyl)-3-propylhexanenitrile?
The InChIKey is JNNXQYVNLQNDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-4-10-16(18,11-5-2)15(12-17)13-6-8-14(19-3)9-7-13/h6-9,15,18H,4-5,10-11H2,1-3H3.
What are the key properties of 3-hydroxy-2-(4-methoxyphenyl)-3-propylhexanenitrile?
3-hydroxy-2-(4-methoxyphenyl)-3-propylhexanenitrile has a molecular weight of 261.37 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(4-methoxyphenyl)-3-propylhexanenitrile is sourced from PubChem (CID 143207449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).