2-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]benzonitrile

C14H19NO3 — CID 154193939

IUPAC2-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]benzonitrile
SMILESCC(C)(C)OC[C@H](O)COc1ccccc1C#N
InChIInChI=1S/C14H19NO3/c1-14(2,3)18-10-12(16)9-17-13-7-5-4-6-11(13)8-15/h4-7,12,16H,9-10H2,1-3H3/t12-/m1/s1
InChIKeyASVZARXJSBYDCV-GFCCVEGCSA-N
MW249.31 g/mol
LogP2.11
Rot. Bonds5

About 2-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]benzonitrile

2-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]benzonitrile (PubChem CID 154193939) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]benzonitrile.

Molecular Properties

Compound Name2-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]benzonitrile
PubChem CID154193939
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]benzonitrile
SMILESCC(C)(C)OC[C@H](O)COc1ccccc1C#N
InChIInChI=1S/C14H19NO3/c1-14(2,3)18-10-12(16)9-17-13-7-5-4-6-11(13)8-15/h4-7,12,16H,9-10H2,1-3H3/t12-/m1/s1
InChIKeyASVZARXJSBYDCV-GFCCVEGCSA-N
XLogP2.11
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride
CID 76967522
2-[2-hydroxy-3-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]propoxy]benzonitrile
CID 106190130
2-[3-(dipropylamino)-2-hydroxypropoxy]benzonitrile
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2-[3-(2,3-dihydroxypropylamino)-2-hydroxypropoxy]benzonitrile
CID 66170152
2-[2-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]propoxy]benzonitrile
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2-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]benzonitrile
CID 156510989
2-[3-(2,2-difluoroethylamino)-2-hydroxypropoxy]benzonitrile
CID 113303744
2-[2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile
CID 75432801
2-[2-(2-chlorophenyl)-2-hydroxyethoxy]benzonitrile
CID 109413414
2-(2-hydroxy-3-piperidin-1-ylpropoxy)benzonitrile
CID 43288772
2-[2-hydroxy-3-(3-methylbut-2-enylamino)propoxy]benzonitrile
CID 106188785
2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile
CID 141397813

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]benzonitrile?
The IUPAC name of 2-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]benzonitrile (CID 154193939) is 2-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]benzonitrile.
What is the SMILES notation for 2-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]benzonitrile?
The canonical SMILES for 2-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]benzonitrile is CC(C)(C)OC[C@H](O)COc1ccccc1C#N.
What is the InChIKey of 2-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]benzonitrile?
The InChIKey is ASVZARXJSBYDCV-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14(2,3)18-10-12(16)9-17-13-7-5-4-6-11(13)8-15/h4-7,12,16H,9-10H2,1-3H3/t12-/m1/s1.
What are the key properties of 2-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]benzonitrile?
2-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]benzonitrile has a molecular weight of 249.31 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]benzonitrile is sourced from PubChem (CID 154193939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).