3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile;hydrochloride

C12H17ClN2O2 — CID 171254104

IUPAC3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile;hydrochloride
SMILESCC(C)(CO)[C@H](N)c1cc(C#N)ccc1O.Cl
InChIInChI=1S/C12H16N2O2.ClH/c1-12(2,7-15)11(14)9-5-8(6-13)3-4-10(9)16;/h3-5,11,15-16H,7,14H2,1-2H3;1H/t11-;/m1./s1
InChIKeyXMOQQHBLSOPYNP-RFVHGSKJSA-N
MW256.73 g/mol
LogP1.70
Rot. Bonds3

About 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile;hydrochloride

3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile;hydrochloride (PubChem CID 171254104) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile;hydrochloride
PubChem CID171254104
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile;hydrochloride
SMILESCC(C)(CO)[C@H](N)c1cc(C#N)ccc1O.Cl
InChIInChI=1S/C12H16N2O2.ClH/c1-12(2,7-15)11(14)9-5-8(6-13)3-4-10(9)16;/h3-5,11,15-16H,7,14H2,1-2H3;1H/t11-;/m1./s1
InChIKeyXMOQQHBLSOPYNP-RFVHGSKJSA-N
XLogP1.70
TPSA90.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile
CID 131258756
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluorophenol;hydrochloride
CID 171239147
3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzonitrile;hydrochloride
CID 171246820
3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzonitrile
CID 55262887
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]phenol;hydrochloride
CID 171246640
3-[(1R)-1-aminoethyl]-4-hydroxybenzonitrile
CID 121233508
3-[(1S)-1,3-diaminopropyl]-4-hydroxybenzonitrile;hydrochloride
CID 171254106
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-hydroxybenzonitrile;hydrochloride
CID 171259257
ethyl (3S)-3-amino-3-(5-cyano-2-hydroxyphenyl)-2,2-difluoropropanoate
CID 171257427
4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzene-1,3-diol;hydrochloride
CID 171246317
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethylsulfanyl)phenol
CID 171255605
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethylsulfanyl)phenol
CID 171258949

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile;hydrochloride?
The IUPAC name of 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile;hydrochloride (CID 171254104) is 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile;hydrochloride.
What is the SMILES notation for 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile;hydrochloride?
The canonical SMILES for 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile;hydrochloride is CC(C)(CO)[C@H](N)c1cc(C#N)ccc1O.Cl.
What is the InChIKey of 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile;hydrochloride?
The InChIKey is XMOQQHBLSOPYNP-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H16N2O2.ClH/c1-12(2,7-15)11(14)9-5-8(6-13)3-4-10(9)16;/h3-5,11,15-16H,7,14H2,1-2H3;1H/t11-;/m1./s1.
What are the key properties of 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile;hydrochloride?
3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile;hydrochloride has a molecular weight of 256.73 g/mol, XLogP of 1.70, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile;hydrochloride is sourced from PubChem (CID 171254104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).