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

C12H16N2O2 — CID 131258756

IUPAC3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile
SMILESCC(C)(CO)[C@H](N)c1cc(C#N)ccc1O
InChIInChI=1S/C12H16N2O2/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/t11-/m1/s1
InChIKeyLPNURYYPFPJTNA-LLVKDONJSA-N
MW220.27 g/mol
LogP1.28
Rot. Bonds3

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

3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile (PubChem CID 131258756) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile
PubChem CID131258756
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile
SMILESCC(C)(CO)[C@H](N)c1cc(C#N)ccc1O
InChIInChI=1S/C12H16N2O2/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/t11-/m1/s1
InChIKeyLPNURYYPFPJTNA-LLVKDONJSA-N
XLogP1.28
TPSA90.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.28
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;hydrochloride
CID 171254104
3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzonitrile
CID 55262887
3-[(1R)-1-aminoethyl]-4-hydroxybenzonitrile
CID 121233508
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
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]phenol;hydrochloride
CID 171246640
ethyl (3S)-3-amino-3-(5-cyano-2-hydroxyphenyl)-2,2-difluoropropanoate
CID 171257427
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethylsulfanyl)phenol
CID 171258949
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethylsulfanyl)phenol
CID 171255605
3-[(1S)-1,3-diaminopropyl]-4-hydroxybenzonitrile;hydrochloride
CID 171254106
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-hydroxybenzonitrile
CID 131316848
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-hydroxybenzonitrile;hydrochloride
CID 171259257

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile?
The IUPAC name of 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile (CID 131258756) is 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile.
What is the SMILES notation for 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile?
The canonical SMILES for 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile is CC(C)(CO)[C@H](N)c1cc(C#N)ccc1O.
What is the InChIKey of 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile?
The InChIKey is LPNURYYPFPJTNA-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16N2O2/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/t11-/m1/s1.
What are the key properties of 3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile?
3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile has a molecular weight of 220.27 g/mol, XLogP of 1.28, 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 is sourced from PubChem (CID 131258756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).