4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzene-1,3-diol;hydrochloride

C11H18ClNO3 — CID 171246317

IUPAC4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzene-1,3-diol;hydrochloride
SMILESCC(C)(CO)[C@@H](N)c1ccc(O)cc1O.Cl
InChIInChI=1S/C11H17NO3.ClH/c1-11(2,6-13)10(12)8-4-3-7(14)5-9(8)15;/h3-5,10,13-15H,6,12H2,1-2H3;1H/t10-;/m0./s1
InChIKeyWSTYEDOAGOXOIL-PPHPATTJSA-N
MW247.72 g/mol
LogP1.54
Rot. Bonds3

About 4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzene-1,3-diol;hydrochloride

4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzene-1,3-diol;hydrochloride (PubChem CID 171246317) has the molecular formula C11H18ClNO3 and a molecular weight of 247.72 g/mol. Its IUPAC name is 4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzene-1,3-diol;hydrochloride.

Molecular Properties

Compound Name4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzene-1,3-diol;hydrochloride
PubChem CID171246317
Molecular FormulaC11H18ClNO3
Molecular Weight247.72 g/mol
Exact Mass247.10
IUPAC Name4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzene-1,3-diol;hydrochloride
SMILESCC(C)(CO)[C@@H](N)c1ccc(O)cc1O.Cl
InChIInChI=1S/C11H17NO3.ClH/c1-11(2,6-13)10(12)8-4-3-7(14)5-9(8)15;/h3-5,10,13-15H,6,12H2,1-2H3;1H/t10-;/m0./s1
InChIKeyWSTYEDOAGOXOIL-PPHPATTJSA-N
XLogP1.54
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]phenol;hydrochloride
CID 171246640
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromophenol;hydrochloride
CID 171247568
3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromophenol;hydrochloride
CID 171240853
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluorophenol;hydrochloride
CID 171239147
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzene-1,2-diol
CID 131376130
4-[(1S)-1-aminopropyl]benzene-1,3-diol;hydrochloride
CID 171219642
(3R)-3-amino-3-(2,4-dimethylphenyl)-2,2-dimethylpropan-1-ol
CID 131625562
(3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171247088
3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxybenzonitrile;hydrochloride
CID 171254104
4-[(1R)-1-amino-3-hydroxypropyl]benzene-1,3-diol;hydrochloride
CID 171200142
2-amino-6-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-fluorophenol;hydrochloride
CID 171257404
4-[(1S)-1-aminopropyl]benzene-1,3-diol
CID 55255477

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzene-1,3-diol;hydrochloride?
The IUPAC name of 4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzene-1,3-diol;hydrochloride (CID 171246317) is 4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzene-1,3-diol;hydrochloride.
What is the SMILES notation for 4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzene-1,3-diol;hydrochloride?
The canonical SMILES for 4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzene-1,3-diol;hydrochloride is CC(C)(CO)[C@@H](N)c1ccc(O)cc1O.Cl.
What is the InChIKey of 4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzene-1,3-diol;hydrochloride?
The InChIKey is WSTYEDOAGOXOIL-PPHPATTJSA-N. The full InChI is InChI=1S/C11H17NO3.ClH/c1-11(2,6-13)10(12)8-4-3-7(14)5-9(8)15;/h3-5,10,13-15H,6,12H2,1-2H3;1H/t10-;/m0./s1.
What are the key properties of 4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzene-1,3-diol;hydrochloride?
4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzene-1,3-diol;hydrochloride has a molecular weight of 247.72 g/mol, XLogP of 1.54, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzene-1,3-diol;hydrochloride is sourced from PubChem (CID 171246317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).