3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzonitrile;hydrochloride

C12H17ClN2O — CID 171246820

IUPAC3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzonitrile;hydrochloride
SMILESCC(C)(CO)[C@@H](N)c1cccc(C#N)c1.Cl
InChIInChI=1S/C12H16N2O.ClH/c1-12(2,8-15)11(14)10-5-3-4-9(6-10)7-13;/h3-6,11,15H,8,14H2,1-2H3;1H/t11-;/m0./s1
InChIKeyKYKWMYXOEGANCP-MERQFXBCSA-N
MW240.73 g/mol
LogP2.00
Rot. Bonds3

About 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzonitrile;hydrochloride

3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzonitrile;hydrochloride (PubChem CID 171246820) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzonitrile;hydrochloride
PubChem CID171246820
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzonitrile;hydrochloride
SMILESCC(C)(CO)[C@@H](N)c1cccc(C#N)c1.Cl
InChIInChI=1S/C12H16N2O.ClH/c1-12(2,8-15)11(14)10-5-3-4-9(6-10)7-13;/h3-6,11,15H,8,14H2,1-2H3;1H/t11-;/m0./s1
InChIKeyKYKWMYXOEGANCP-MERQFXBCSA-N
XLogP2.00
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1R)-1-amino-2-hydroxyethyl]benzonitrile
CID 66513688
3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile;hydrochloride
CID 171254104
3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile
CID 131258756
(3R)-3-amino-3-(3-methoxyphenyl)-2,2-dimethylpropan-1-ol
CID 171239631
3-[(1S,2R)-1-amino-2-hydroxypropyl]benzonitrile;hydrochloride
CID 171267137
3-[(1R)-2-amino-1-hydroxyethyl]benzonitrile;hydrochloride
CID 91662955
3-[(1S)-1-amino-2-hydroxypropyl]benzonitrile
CID 131098129
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-hydroxybenzonitrile;hydrochloride
CID 171259257
3-[(1S)-1-amino-3-methylbutyl]benzonitrile
CID 130884549
3-[(1R)-1-amino-3-methylbut-3-enyl]benzonitrile
CID 130942039
3-[(1R)-1-hydroxypropyl]benzonitrile
CID 71419733
3-(1-amino-2-trimethylsilylethyl)benzonitrile
CID 67325885

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzonitrile;hydrochloride?
The IUPAC name of 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzonitrile;hydrochloride (CID 171246820) is 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzonitrile;hydrochloride.
What is the SMILES notation for 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzonitrile;hydrochloride?
The canonical SMILES for 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzonitrile;hydrochloride is CC(C)(CO)[C@@H](N)c1cccc(C#N)c1.Cl.
What is the InChIKey of 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzonitrile;hydrochloride?
The InChIKey is KYKWMYXOEGANCP-MERQFXBCSA-N. The full InChI is InChI=1S/C12H16N2O.ClH/c1-12(2,8-15)11(14)10-5-3-4-9(6-10)7-13;/h3-6,11,15H,8,14H2,1-2H3;1H/t11-;/m0./s1.
What are the key properties of 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzonitrile;hydrochloride?
3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzonitrile;hydrochloride has a molecular weight of 240.73 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzonitrile;hydrochloride is sourced from PubChem (CID 171246820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).