2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride

C14H21ClN2O2 — CID 76967522

IUPAC2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride
SMILESCC(C)(C)NC[C@@H](O)COc1ccccc1C#N.Cl
InChIInChI=1S/C14H20N2O2.ClH/c1-14(2,3)16-9-12(17)10-18-13-7-5-4-6-11(13)8-15;/h4-7,12,16-17H,9-10H2,1-3H3;1H/t12-;/m1./s1
InChIKeyRJPWESHPIMRNNM-UTONKHPSSA-N
MW284.79 g/mol
LogP2.11
Rot. Bonds5

About 2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride

2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride (PubChem CID 76967522) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride.

Molecular Properties

Compound Name2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride
PubChem CID76967522
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride
SMILESCC(C)(C)NC[C@@H](O)COc1ccccc1C#N.Cl
InChIInChI=1S/C14H20N2O2.ClH/c1-14(2,3)16-9-12(17)10-18-13-7-5-4-6-11(13)8-15;/h4-7,12,16-17H,9-10H2,1-3H3;1H/t12-;/m1./s1
InChIKeyRJPWESHPIMRNNM-UTONKHPSSA-N
XLogP2.11
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-hydroxy-3-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]propoxy]benzonitrile
CID 106190130
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
1-(tert-butylamino)-3-(2-tert-butylphenoxy)propan-2-ol;hydrochloride
CID 2873516
(2R)-1-(tert-butylamino)-3-(2-methylphenoxy)propan-2-ol
CID 27319600
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-[3-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile;hydrochloride
CID 20548413
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
1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 14689265

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride?
The IUPAC name of 2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride (CID 76967522) is 2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride.
What is the SMILES notation for 2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride?
The canonical SMILES for 2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride is CC(C)(C)NC[C@@H](O)COc1ccccc1C#N.Cl.
What is the InChIKey of 2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride?
The InChIKey is RJPWESHPIMRNNM-UTONKHPSSA-N. The full InChI is InChI=1S/C14H20N2O2.ClH/c1-14(2,3)16-9-12(17)10-18-13-7-5-4-6-11(13)8-15;/h4-7,12,16-17H,9-10H2,1-3H3;1H/t12-;/m1./s1.
What are the key properties of 2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride?
2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride has a molecular weight of 284.79 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride is sourced from PubChem (CID 76967522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).