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

C12H16N2O2 — CID 131316848

IUPAC3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-hydroxybenzonitrile
SMILESCC(C)(CO)[C@@H](N)c1cccc(C#N)c1O
InChIInChI=1S/C12H16N2O2/c1-12(2,7-15)11(14)9-5-3-4-8(6-13)10(9)16/h3-5,11,15-16H,7,14H2,1-2H3/t11-/m0/s1
InChIKeySZGSCOVVTXEAJW-NSHDSACASA-N
MW220.27 g/mol
LogP1.28
Rot. Bonds3

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

3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-hydroxybenzonitrile (PubChem CID 131316848) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-hydroxybenzonitrile
PubChem CID131316848
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-hydroxybenzonitrile
SMILESCC(C)(CO)[C@@H](N)c1cccc(C#N)c1O
InChIInChI=1S/C12H16N2O2/c1-12(2,7-15)11(14)9-5-3-4-8(6-13)10(9)16/h3-5,11,15-16H,7,14H2,1-2H3/t11-/m0/s1
InChIKeySZGSCOVVTXEAJW-NSHDSACASA-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-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-hydroxybenzonitrile;hydrochloride
CID 171259257
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzene-1,2-diol
CID 131376130
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-ethylphenol
CID 171253883
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluorophenol;hydrochloride
CID 171245849
3-[(1R)-1-aminobutyl]-2-hydroxybenzonitrile
CID 55262996
3-[amino(cyano)methyl]-2-hydroxybenzonitrile
CID 130862955
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]phenol;hydrochloride
CID 171246640
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-(trifluoromethoxy)phenol
CID 171255546
ethyl (3S)-3-amino-3-(3-cyano-2-hydroxyphenyl)-2,2-difluoropropanoate
CID 171259237
3-(1-amino-2-hydroxypropyl)-2-hydroxybenzonitrile
CID 130001192
3-[(1R)-1-amino-2-cyanoethyl]-2-hydroxybenzonitrile
CID 55262773
3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile
CID 131258756

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-hydroxybenzonitrile?
The IUPAC name of 3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-hydroxybenzonitrile (CID 131316848) is 3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-hydroxybenzonitrile.
What is the SMILES notation for 3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-hydroxybenzonitrile?
The canonical SMILES for 3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-hydroxybenzonitrile is CC(C)(CO)[C@@H](N)c1cccc(C#N)c1O.
What is the InChIKey of 3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-hydroxybenzonitrile?
The InChIKey is SZGSCOVVTXEAJW-NSHDSACASA-N. The full InChI is InChI=1S/C12H16N2O2/c1-12(2,7-15)11(14)9-5-3-4-8(6-13)10(9)16/h3-5,11,15-16H,7,14H2,1-2H3/t11-/m0/s1.
What are the key properties of 3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-hydroxybenzonitrile?
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-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-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-hydroxybenzonitrile is sourced from PubChem (CID 131316848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).