2-[3-(tert-butylamino)-1,1,2,3,3-pentadeuterio-2-hydroxypropoxy]benzonitrile

C14H20N2O2 — CID 169435127

IUPAC2-[3-(tert-butylamino)-1,1,2,3,3-pentadeuterio-2-hydroxypropoxy]benzonitrile
SMILES[2H]C([2H])(NC(C)(C)C)C([2H])(O)C([2H])([2H])Oc1ccccc1C#N
InChIInChI=1S/C14H20N2O2/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/i9D2,10D2,12D
InChIKeyVCVQSRCYSKKPBA-LQBDHZFKSA-N
MW253.36 g/mol
LogP1.69
Rot. Bonds5

About 2-[3-(tert-butylamino)-1,1,2,3,3-pentadeuterio-2-hydroxypropoxy]benzonitrile

2-[3-(tert-butylamino)-1,1,2,3,3-pentadeuterio-2-hydroxypropoxy]benzonitrile (PubChem CID 169435127) has the molecular formula C14H20N2O2 and a molecular weight of 253.36 g/mol. Its IUPAC name is 2-[3-(tert-butylamino)-1,1,2,3,3-pentadeuterio-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-(tert-butylamino)-1,1,2,3,3-pentadeuterio-2-hydroxypropoxy]benzonitrile
PubChem CID169435127
Molecular FormulaC14H20N2O2
Molecular Weight253.36 g/mol
Exact Mass253.18
IUPAC Name2-[3-(tert-butylamino)-1,1,2,3,3-pentadeuterio-2-hydroxypropoxy]benzonitrile
SMILES[2H]C([2H])(NC(C)(C)C)C([2H])(O)C([2H])([2H])Oc1ccccc1C#N
InChIInChI=1S/C14H20N2O2/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/i9D2,10D2,12D
InChIKeyVCVQSRCYSKKPBA-LQBDHZFKSA-N
XLogP1.69
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.36
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride
CID 76967522
2-[(2Z)-3-(tert-butylamino)-2-hydroxyiminopropoxy]benzonitrile
CID 23256614
2-[2-hydroxy-3-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]propoxy]benzonitrile
CID 106190130
2-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]benzonitrile
CID 154193939
N-tert-butyl-2-(2-cyanophenoxy)acetamide
CID 2565352
2-[2-(dimethylamino)-2-methylpropoxy]benzonitrile
CID 79680313
2-[2-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]propoxy]benzonitrile
CID 107152676
2-(3,3-difluorobutoxy)benzonitrile
CID 84678204
2-(3-fluoro-3-methylbutoxy)benzonitrile
CID 84675148
2-(methoxymethoxy)benzonitrile
CID 10352018
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(2-cyanophenoxy)acetamide
CID 2651244
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-[3-(tert-butylamino)-1,1,2,3,3-pentadeuterio-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 2-[3-(tert-butylamino)-1,1,2,3,3-pentadeuterio-2-hydroxypropoxy]benzonitrile (CID 169435127) is 2-[3-(tert-butylamino)-1,1,2,3,3-pentadeuterio-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 2-[3-(tert-butylamino)-1,1,2,3,3-pentadeuterio-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 2-[3-(tert-butylamino)-1,1,2,3,3-pentadeuterio-2-hydroxypropoxy]benzonitrile is [2H]C([2H])(NC(C)(C)C)C([2H])(O)C([2H])([2H])Oc1ccccc1C#N.
What is the InChIKey of 2-[3-(tert-butylamino)-1,1,2,3,3-pentadeuterio-2-hydroxypropoxy]benzonitrile?
The InChIKey is VCVQSRCYSKKPBA-LQBDHZFKSA-N. The full InChI is InChI=1S/C14H20N2O2/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/i9D2,10D2,12D.
What are the key properties of 2-[3-(tert-butylamino)-1,1,2,3,3-pentadeuterio-2-hydroxypropoxy]benzonitrile?
2-[3-(tert-butylamino)-1,1,2,3,3-pentadeuterio-2-hydroxypropoxy]benzonitrile has a molecular weight of 253.36 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(tert-butylamino)-1,1,2,3,3-pentadeuterio-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 169435127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).