2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-5-methylphenol

C12H19NO2 — CID 131423163

IUPAC2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-5-methylphenol
SMILESCc1ccc([C@@H](N)[C@@H](O)C(C)C)c(O)c1
InChIInChI=1S/C12H19NO2/c1-7(2)12(15)11(13)9-5-4-8(3)6-10(9)14/h4-7,11-12,14-15H,13H2,1-3H3/t11-,12+/m1/s1
InChIKeyRKQNPDILKJMLJW-NEPJUHHUSA-N
MW209.29 g/mol
LogP1.72
Rot. Bonds3

About 2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-5-methylphenol

2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-5-methylphenol (PubChem CID 131423163) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-5-methylphenol.

Molecular Properties

Compound Name2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-5-methylphenol
PubChem CID131423163
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-5-methylphenol
SMILESCc1ccc([C@@H](N)[C@@H](O)C(C)C)c(O)c1
InChIInChI=1S/C12H19NO2/c1-7(2)12(15)11(13)9-5-4-8(3)6-10(9)14/h4-7,11-12,14-15H,13H2,1-3H3/t11-,12+/m1/s1
InChIKeyRKQNPDILKJMLJW-NEPJUHHUSA-N
XLogP1.72
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-amino-2-methylpropyl)-5-methylphenol
CID 55283226
4-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]benzene-1,3-diol;hydrochloride
CID 171160934
(1S,2R)-1-amino-1-(2-bromo-4-methylphenyl)-3-methylbutan-2-ol
CID 131392240
(1R,2S)-1-amino-1-(2-fluoro-5-methylphenyl)-3-methylbutan-2-ol
CID 131455693
2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-5-methylphenol
CID 171264627
2-(1-amino-2,2-dimethylpropyl)-5-methylphenol
CID 130043389
2-[(1S,2R)-1-amino-2-hydroxypentyl]-5-methylphenol;hydrochloride
CID 171270306
cobalt;bis(5-methyl-2-propan-2-ylphenol)
CID 156896903
bis(5-methyl-2-propan-2-ylphenol);dihydroiodide
CID 69164517
5-methyl-2-propan-2-ylphenol;zinc
CID 160855786
2-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-5-methylphenol;hydrochloride
CID 171270298
zinc;5-methyl-2-propan-2-ylphenol;oxygen(2-)
CID 162244199

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-5-methylphenol?
The IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-5-methylphenol (CID 131423163) is 2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-5-methylphenol.
What is the SMILES notation for 2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-5-methylphenol?
The canonical SMILES for 2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-5-methylphenol is Cc1ccc([C@@H](N)[C@@H](O)C(C)C)c(O)c1.
What is the InChIKey of 2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-5-methylphenol?
The InChIKey is RKQNPDILKJMLJW-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H19NO2/c1-7(2)12(15)11(13)9-5-4-8(3)6-10(9)14/h4-7,11-12,14-15H,13H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of 2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-5-methylphenol?
2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-5-methylphenol has a molecular weight of 209.29 g/mol, XLogP of 1.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-5-methylphenol is sourced from PubChem (CID 131423163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).