4-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-2,3-dibromo-6-methoxyphenol

C13H17Br2NO3 — CID 171265815

IUPAC4-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-2,3-dibromo-6-methoxyphenol
SMILESCOc1cc([C@@H](N)[C@@H](O)C2CCC2)c(Br)c(Br)c1O
InChIInChI=1S/C13H17Br2NO3/c1-19-8-5-7(9(14)10(15)13(8)18)11(16)12(17)6-3-2-4-6/h5-6,11-12,17-18H,2-4,16H2,1H3/t11-,12+/m1/s1
InChIKeyHUHYQCPLTFPXSY-NEPJUHHUSA-N
MW395.09 g/mol
LogP3.09
Rot. Bonds4

About 4-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-2,3-dibromo-6-methoxyphenol

4-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-2,3-dibromo-6-methoxyphenol (PubChem CID 171265815) has the molecular formula C13H17Br2NO3 and a molecular weight of 395.09 g/mol. Its IUPAC name is 4-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-2,3-dibromo-6-methoxyphenol.

Molecular Properties

Compound Name4-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-2,3-dibromo-6-methoxyphenol
PubChem CID171265815
Molecular FormulaC13H17Br2NO3
Molecular Weight395.09 g/mol
Exact Mass392.96
IUPAC Name4-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-2,3-dibromo-6-methoxyphenol
SMILESCOc1cc([C@@H](N)[C@@H](O)C2CCC2)c(Br)c(Br)c1O
InChIInChI=1S/C13H17Br2NO3/c1-19-8-5-7(9(14)10(15)13(8)18)11(16)12(17)6-3-2-4-6/h5-6,11-12,17-18H,2-4,16H2,1H3/t11-,12+/m1/s1
InChIKeyHUHYQCPLTFPXSY-NEPJUHHUSA-N
XLogP3.09
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.09
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-2,3-dibromo-6-methoxyphenol with MolForge

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Related Compounds

4-[(R)-amino(cyclohexyl)methyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
CID 171215506
(1R,2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)-1-cyclobutylethanol;hydrochloride
CID 171266633
2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171264824
2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171264826
4-[(1R,2S)-1-amino-2-hydroxypropyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
CID 171265810
4-[(R)-amino(oxan-4-yl)methyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
CID 171251537
4-[(1S)-1-amino-2-methylbutyl]-2,3-dibromo-6-methoxyphenol
CID 171235148
(1R,2S)-2-amino-2-(4-bromo-3,5-dimethoxyphenyl)-1-cyclohexylethanol
CID 171267437
(1R,2S)-2-amino-2-(4-bromo-3,5-dimethoxyphenyl)-1-cyclopentylethanol;hydrochloride
CID 171267436
2,3-dibromo-4-[(R)-cyclopentyl(piperazin-1-yl)methyl]-6-methoxyphenol
CID 171296305
(1R,2S)-2-amino-1-cyclobutyl-2-(2,5-dimethoxyphenyl)ethanol
CID 171162371
(1S,2R)-2-amino-1-cyclobutyl-2-(2,4-dimethoxyphenyl)ethanol
CID 171161039

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-2,3-dibromo-6-methoxyphenol?
The IUPAC name of 4-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-2,3-dibromo-6-methoxyphenol (CID 171265815) is 4-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-2,3-dibromo-6-methoxyphenol.
What is the SMILES notation for 4-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-2,3-dibromo-6-methoxyphenol?
The canonical SMILES for 4-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-2,3-dibromo-6-methoxyphenol is COc1cc([C@@H](N)[C@@H](O)C2CCC2)c(Br)c(Br)c1O.
What is the InChIKey of 4-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-2,3-dibromo-6-methoxyphenol?
The InChIKey is HUHYQCPLTFPXSY-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H17Br2NO3/c1-19-8-5-7(9(14)10(15)13(8)18)11(16)12(17)6-3-2-4-6/h5-6,11-12,17-18H,2-4,16H2,1H3/t11-,12+/m1/s1.
What are the key properties of 4-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-2,3-dibromo-6-methoxyphenol?
4-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-2,3-dibromo-6-methoxyphenol has a molecular weight of 395.09 g/mol, XLogP of 3.09, 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-cyclobutyl-2-hydroxyethyl]-2,3-dibromo-6-methoxyphenol is sourced from PubChem (CID 171265815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).