4-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-3-methoxyphenol

C12H19NO3 — CID 171261323

IUPAC4-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-3-methoxyphenol
SMILESCOc1cc(O)ccc1[C@@H](N)[C@@H](O)C(C)C
InChIInChI=1S/C12H19NO3/c1-7(2)12(15)11(13)9-5-4-8(14)6-10(9)16-3/h4-7,11-12,14-15H,13H2,1-3H3/t11-,12+/m1/s1
InChIKeyLUJOFUOHGRXWRD-NEPJUHHUSA-N
MW225.29 g/mol
LogP1.42
Rot. Bonds4

About 4-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-3-methoxyphenol

4-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-3-methoxyphenol (PubChem CID 171261323) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-3-methoxyphenol.

Molecular Properties

Compound Name4-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-3-methoxyphenol
PubChem CID171261323
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name4-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-3-methoxyphenol
SMILESCOc1cc(O)ccc1[C@@H](N)[C@@H](O)C(C)C
InChIInChI=1S/C12H19NO3/c1-7(2)12(15)11(13)9-5-4-8(14)6-10(9)16-3/h4-7,11-12,14-15H,13H2,1-3H3/t11-,12+/m1/s1
InChIKeyLUJOFUOHGRXWRD-NEPJUHHUSA-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

4-[(1S,2R)-1-amino-2-hydroxypropyl]-3-methoxyphenol;hydrochloride
CID 171266996
(1S,2R)-1-amino-1-(2,4-dimethoxyphenyl)-3-methylbutan-2-ol
CID 96592127
4-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]benzene-1,3-diol;hydrochloride
CID 171160934
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-3-methoxyphenol;hydrochloride
CID 171261336
4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-3-methoxyphenol;hydrochloride
CID 171267020
(1S,2R)-1-amino-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol
CID 171271935
4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-3-fluorophenol
CID 171266739
3-[(1S)-1-amino-2-methylpropyl]-4-methoxyphenol
CID 131145624
(1R,2S)-1-amino-1-(2,5-dimethoxyphenyl)-3-methylbutan-2-ol
CID 171160952
(1R,2S)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-2-ol
CID 171265464
3-[(1S,2S)-1-amino-2-hydroxypropyl]-4-methoxyphenol
CID 131000809
3-methoxy-4-(2-methylpentan-3-yl)phenol
CID 138474413

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-3-methoxyphenol?
The IUPAC name of 4-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-3-methoxyphenol (CID 171261323) is 4-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-3-methoxyphenol.
What is the SMILES notation for 4-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-3-methoxyphenol?
The canonical SMILES for 4-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-3-methoxyphenol is COc1cc(O)ccc1[C@@H](N)[C@@H](O)C(C)C.
What is the InChIKey of 4-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-3-methoxyphenol?
The InChIKey is LUJOFUOHGRXWRD-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H19NO3/c1-7(2)12(15)11(13)9-5-4-8(14)6-10(9)16-3/h4-7,11-12,14-15H,13H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of 4-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-3-methoxyphenol?
4-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-3-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 4-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-3-methoxyphenol is sourced from PubChem (CID 171261323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).