2-[2-hydroxy-3-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]propoxy]benzonitrile

C16H24N2O3 — CID 106190130

IUPAC2-[2-hydroxy-3-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]propoxy]benzonitrile
SMILESCC(C)(O)C(C)(C)NCC(O)COc1ccccc1C#N
InChIInChI=1S/C16H24N2O3/c1-15(2,16(3,4)20)18-10-13(19)11-21-14-8-6-5-7-12(14)9-17/h5-8,13,18-20H,10-11H2,1-4H3
InChIKeyNJOOIHUOLZABIX-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.44
Rot. Bonds7

About 2-[2-hydroxy-3-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]propoxy]benzonitrile

2-[2-hydroxy-3-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]propoxy]benzonitrile (PubChem CID 106190130) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[2-hydroxy-3-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]propoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-hydroxy-3-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]propoxy]benzonitrile
PubChem CID106190130
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-[2-hydroxy-3-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]propoxy]benzonitrile
SMILESCC(C)(O)C(C)(C)NCC(O)COc1ccccc1C#N
InChIInChI=1S/C16H24N2O3/c1-15(2,16(3,4)20)18-10-13(19)11-21-14-8-6-5-7-12(14)9-17/h5-8,13,18-20H,10-11H2,1-4H3
InChIKeyNJOOIHUOLZABIX-UHFFFAOYSA-N
XLogP1.44
TPSA85.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride
CID 76967522
2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile
CID 141397813
2-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]benzonitrile
CID 154193939
2-[3-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile
CID 19823508
2-[3-(2,3-dihydroxypropylamino)-2-hydroxypropoxy]benzonitrile
CID 66170152
2-[2-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]propoxy]benzonitrile
CID 107152676
2-[3-(2,2-difluoroethylamino)-2-hydroxypropoxy]benzonitrile
CID 113303744
2-[2-hydroxy-3-(3-methylbut-2-enylamino)propoxy]benzonitrile
CID 106188785
2-[3-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile;hydrochloride
CID 20548413
2-[2-hydroxy-3-(pent-3-ynylamino)propoxy]benzonitrile
CID 116643978
2-[2-hydroxy-3-(3-methylsulfonylpropylamino)propoxy]benzonitrile
CID 61020873
2-[3-[2-(diethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile
CID 60896612

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]propoxy]benzonitrile?
The IUPAC name of 2-[2-hydroxy-3-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]propoxy]benzonitrile (CID 106190130) is 2-[2-hydroxy-3-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]propoxy]benzonitrile.
What is the SMILES notation for 2-[2-hydroxy-3-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]propoxy]benzonitrile?
The canonical SMILES for 2-[2-hydroxy-3-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]propoxy]benzonitrile is CC(C)(O)C(C)(C)NCC(O)COc1ccccc1C#N.
What is the InChIKey of 2-[2-hydroxy-3-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]propoxy]benzonitrile?
The InChIKey is NJOOIHUOLZABIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-15(2,16(3,4)20)18-10-13(19)11-21-14-8-6-5-7-12(14)9-17/h5-8,13,18-20H,10-11H2,1-4H3.
What are the key properties of 2-[2-hydroxy-3-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]propoxy]benzonitrile?
2-[2-hydroxy-3-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]propoxy]benzonitrile has a molecular weight of 292.38 g/mol, XLogP of 1.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]propoxy]benzonitrile is sourced from PubChem (CID 106190130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).