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

C12H19NO3 — CID 171162182

IUPAC5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2-methoxyphenol
SMILESCOc1ccc([C@H](N)[C@H](O)C(C)C)cc1O
InChIInChI=1S/C12H19NO3/c1-7(2)12(15)11(13)8-4-5-10(16-3)9(14)6-8/h4-7,11-12,14-15H,13H2,1-3H3/t11-,12+/m0/s1
InChIKeyWFYHYOBIXAUIEP-NWDGAFQWSA-N
MW225.29 g/mol
LogP1.42
Rot. Bonds4

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

5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2-methoxyphenol (PubChem CID 171162182) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2-methoxyphenol
PubChem CID171162182
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2-methoxyphenol
SMILESCOc1ccc([C@H](N)[C@H](O)C(C)C)cc1O
InChIInChI=1S/C12H19NO3/c1-7(2)12(15)11(13)8-4-5-10(16-3)9(14)6-8/h4-7,11-12,14-15H,13H2,1-3H3/t11-,12+/m0/s1
InChIKeyWFYHYOBIXAUIEP-NWDGAFQWSA-N
XLogP1.42
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S)-1-amino-1-(3,4-dimethoxyphenyl)-3-methylbutan-2-ol
CID 171160772
5-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2-methoxyphenol
CID 171160749
5-[(1S)-1-aminoethyl]-2-methoxyphenol
CID 55253033
5-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-2-methoxyphenol
CID 171160742
5-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2-methoxyphenol
CID 171160755
(1S,2S)-1-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-diol
CID 10247286
5-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-2-methoxyphenol;hydrochloride
CID 171160739
4-[(1S)-1-amino-2-methylpropyl]-2-methoxyphenol
CID 55254286
5-[(1R)-1-amino-3-methylbutyl]-2-methoxyphenol
CID 171199295
5-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-methoxyphenol
CID 66511017
ethyl (3S)-3-amino-2-fluoro-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 171246008
ethyl (3R)-3-amino-2-fluoro-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 171239296

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2-methoxyphenol?
The IUPAC name of 5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2-methoxyphenol (CID 171162182) is 5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2-methoxyphenol.
What is the SMILES notation for 5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2-methoxyphenol?
The canonical SMILES for 5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2-methoxyphenol is COc1ccc([C@H](N)[C@H](O)C(C)C)cc1O.
What is the InChIKey of 5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2-methoxyphenol?
The InChIKey is WFYHYOBIXAUIEP-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H19NO3/c1-7(2)12(15)11(13)8-4-5-10(16-3)9(14)6-8/h4-7,11-12,14-15H,13H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of 5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2-methoxyphenol?
5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2-methoxyphenol has a molecular weight of 225.29 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2-methoxyphenol is sourced from PubChem (CID 171162182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).