5-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2-methoxyphenol

C13H21NO3 — CID 171160749

IUPAC5-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2-methoxyphenol
SMILESCOc1ccc([C@@H](N)[C@@H](O)CC(C)C)cc1O
InChIInChI=1S/C13H21NO3/c1-8(2)6-11(16)13(14)9-4-5-12(17-3)10(15)7-9/h4-5,7-8,11,13,15-16H,6,14H2,1-3H3/t11-,13+/m0/s1
InChIKeyXMBKAYPHSRBDGX-WCQYABFASA-N
MW239.31 g/mol
LogP1.81
Rot. Bonds5

About 5-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2-methoxyphenol

5-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2-methoxyphenol (PubChem CID 171160749) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 5-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2-methoxyphenol
PubChem CID171160749
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name5-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2-methoxyphenol
SMILESCOc1ccc([C@@H](N)[C@@H](O)CC(C)C)cc1O
InChIInChI=1S/C13H21NO3/c1-8(2)6-11(16)13(14)9-4-5-12(17-3)10(15)7-9/h4-5,7-8,11,13,15-16H,6,14H2,1-3H3/t11-,13+/m0/s1
InChIKeyXMBKAYPHSRBDGX-WCQYABFASA-N
XLogP1.81
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(1R)-1-amino-3-methylbutyl]-2-methoxyphenol
CID 171199295
5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2-methoxyphenol
CID 171162182
4-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]benzene-1,2-diol;hydrochloride
CID 171162088
5-[(1S)-1-aminoethyl]-2-methoxyphenol
CID 55253033
5-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2-methoxyphenol
CID 171160755
5-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-2-methoxyphenol
CID 171160742
(1R,2S)-1-amino-4-methyl-1-(3,4,5-trimethoxyphenyl)pentan-2-ol;hydrochloride
CID 171160832
(1S,2R)-1-amino-1-(4-methoxyphenyl)-4-methylpentan-2-ol;hydrochloride
CID 171161991
5-[(1R,3R)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2-methoxyphenol;hydrochloride
CID 171237715
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
5-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2-methoxyphenol;hydrochloride
CID 171237103

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2-methoxyphenol?
The IUPAC name of 5-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2-methoxyphenol (CID 171160749) is 5-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2-methoxyphenol.
What is the SMILES notation for 5-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2-methoxyphenol?
The canonical SMILES for 5-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2-methoxyphenol is COc1ccc([C@@H](N)[C@@H](O)CC(C)C)cc1O.
What is the InChIKey of 5-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2-methoxyphenol?
The InChIKey is XMBKAYPHSRBDGX-WCQYABFASA-N. The full InChI is InChI=1S/C13H21NO3/c1-8(2)6-11(16)13(14)9-4-5-12(17-3)10(15)7-9/h4-5,7-8,11,13,15-16H,6,14H2,1-3H3/t11-,13+/m0/s1.
What are the key properties of 5-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2-methoxyphenol?
5-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2-methoxyphenol has a molecular weight of 239.31 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2-methoxyphenol is sourced from PubChem (CID 171160749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).