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

C12H20ClNO3 — CID 171162088

IUPAC4-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]benzene-1,2-diol;hydrochloride
SMILESCC(C)C[C@@H](O)[C@@H](N)c1ccc(O)c(O)c1.Cl
InChIInChI=1S/C12H19NO3.ClH/c1-7(2)5-11(16)12(13)8-3-4-9(14)10(15)6-8;/h3-4,6-7,11-12,14-16H,5,13H2,1-2H3;1H/t11-,12+;/m1./s1
InChIKeyUOOYKUFGJKYUOT-LYCTWNKOSA-N
MW261.75 g/mol
LogP1.93
Rot. Bonds4

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

4-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]benzene-1,2-diol;hydrochloride (PubChem CID 171162088) has the molecular formula C12H20ClNO3 and a molecular weight of 261.75 g/mol. Its IUPAC name is 4-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]benzene-1,2-diol;hydrochloride.

Molecular Properties

Compound Name4-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]benzene-1,2-diol;hydrochloride
PubChem CID171162088
Molecular FormulaC12H20ClNO3
Molecular Weight261.75 g/mol
Exact Mass261.11
IUPAC Name4-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]benzene-1,2-diol;hydrochloride
SMILESCC(C)C[C@@H](O)[C@@H](N)c1ccc(O)c(O)c1.Cl
InChIInChI=1S/C12H19NO3.ClH/c1-7(2)5-11(16)12(13)8-3-4-9(14)10(15)6-8;/h3-4,6-7,11-12,14-16H,5,13H2,1-2H3;1H/t11-,12+;/m1./s1
InChIKeyUOOYKUFGJKYUOT-LYCTWNKOSA-N
XLogP1.93
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2-methoxyphenol
CID 171160749
4-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,2-diol
CID 55295292
4-[(1R,2R)-1-amino-2-hydroxypropyl]benzene-1,2-diol
CID 131007796
(1S,2R)-1-amino-1-(4-tert-butylphenyl)-4-methylpentan-2-ol;hydrochloride
CID 171162521
4-(1-amino-2-methylpropyl)benzene-1,2-diol
CID 55283190
(1S,2R)-1-amino-1-(4-methoxyphenyl)-4-methylpentan-2-ol;hydrochloride
CID 171161991
4-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2,6-ditert-butylphenol;hydrochloride
CID 171160620
(1S,2R)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-2-ol;hydrochloride
CID 171161307
2-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]phenol;hydrochloride
CID 171162441
(1R,2S)-1-amino-1-(3-fluorophenyl)-4-methylpentan-2-ol
CID 171160142
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chlorophenol
CID 171261794
(1R,2S)-1-amino-4-methyl-1-(3,4,5-trimethoxyphenyl)pentan-2-ol;hydrochloride
CID 171160832

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]benzene-1,2-diol;hydrochloride?
The IUPAC name of 4-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]benzene-1,2-diol;hydrochloride (CID 171162088) is 4-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]benzene-1,2-diol;hydrochloride.
What is the SMILES notation for 4-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]benzene-1,2-diol;hydrochloride?
The canonical SMILES for 4-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]benzene-1,2-diol;hydrochloride is CC(C)C[C@@H](O)[C@@H](N)c1ccc(O)c(O)c1.Cl.
What is the InChIKey of 4-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]benzene-1,2-diol;hydrochloride?
The InChIKey is UOOYKUFGJKYUOT-LYCTWNKOSA-N. The full InChI is InChI=1S/C12H19NO3.ClH/c1-7(2)5-11(16)12(13)8-3-4-9(14)10(15)6-8;/h3-4,6-7,11-12,14-16H,5,13H2,1-2H3;1H/t11-,12+;/m1./s1.
What are the key properties of 4-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]benzene-1,2-diol;hydrochloride?
4-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]benzene-1,2-diol;hydrochloride has a molecular weight of 261.75 g/mol, XLogP of 1.93, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]benzene-1,2-diol;hydrochloride is sourced from PubChem (CID 171162088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).