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

C11H18ClNO3 — CID 171160934

IUPAC4-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]benzene-1,3-diol;hydrochloride
SMILESCC(C)[C@H](O)[C@H](N)c1ccc(O)cc1O.Cl
InChIInChI=1S/C11H17NO3.ClH/c1-6(2)11(15)10(12)8-4-3-7(13)5-9(8)14;/h3-6,10-11,13-15H,12H2,1-2H3;1H/t10-,11+;/m1./s1
InChIKeyUHSBUJNCMRABNG-DHXVBOOMSA-N
MW247.72 g/mol
LogP1.54
Rot. Bonds3

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

4-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]benzene-1,3-diol;hydrochloride (PubChem CID 171160934) has the molecular formula C11H18ClNO3 and a molecular weight of 247.72 g/mol. Its IUPAC name is 4-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]benzene-1,3-diol;hydrochloride.

Molecular Properties

Compound Name4-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]benzene-1,3-diol;hydrochloride
PubChem CID171160934
Molecular FormulaC11H18ClNO3
Molecular Weight247.72 g/mol
Exact Mass247.10
IUPAC Name4-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]benzene-1,3-diol;hydrochloride
SMILESCC(C)[C@H](O)[C@H](N)c1ccc(O)cc1O.Cl
InChIInChI=1S/C11H17NO3.ClH/c1-6(2)11(15)10(12)8-4-3-7(13)5-9(8)14;/h3-6,10-11,13-15H,12H2,1-2H3;1H/t10-,11+;/m1./s1
InChIKeyUHSBUJNCMRABNG-DHXVBOOMSA-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,2S)-1-amino-2-hydroxy-3-methylbutyl]-5-methylphenol
CID 131423163
4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-fluorophenol
CID 171266739
4-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-3-methoxyphenol
CID 171261323
6-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]naphthalen-2-ol;hydrochloride
CID 171267170
4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]phenol
CID 130975039
4-[(1S)-1-aminopropyl]benzene-1,3-diol;hydrochloride
CID 171219642
2-[(1S)-1-amino-2-methylpropyl]benzene-1,4-diol
CID 55253395
4-[(1S)-1-amino-3-methylbutyl]benzene-1,3-diol
CID 131014556
2-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,4-diol
CID 130731355
4-[(1S)-1-aminopropyl]benzene-1,3-diol
CID 55255477
4-(1-hydrazinylethyl)benzene-1,3-diol
CID 53402211
4-[(1S)-1-amino-2-methylpropyl]-3-methylphenol
CID 55254730

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]benzene-1,3-diol;hydrochloride?
The IUPAC name of 4-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]benzene-1,3-diol;hydrochloride (CID 171160934) is 4-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]benzene-1,3-diol;hydrochloride.
What is the SMILES notation for 4-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]benzene-1,3-diol;hydrochloride?
The canonical SMILES for 4-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]benzene-1,3-diol;hydrochloride is CC(C)[C@H](O)[C@H](N)c1ccc(O)cc1O.Cl.
What is the InChIKey of 4-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]benzene-1,3-diol;hydrochloride?
The InChIKey is UHSBUJNCMRABNG-DHXVBOOMSA-N. The full InChI is InChI=1S/C11H17NO3.ClH/c1-6(2)11(15)10(12)8-4-3-7(13)5-9(8)14;/h3-6,10-11,13-15H,12H2,1-2H3;1H/t10-,11+;/m1./s1.
What are the key properties of 4-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]benzene-1,3-diol;hydrochloride?
4-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]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,2S)-1-amino-2-hydroxy-3-methylbutyl]benzene-1,3-diol;hydrochloride is sourced from PubChem (CID 171160934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).