5-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-2-methoxyphenol;hydrochloride

C13H20ClNO3 — CID 171160739

IUPAC5-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-2-methoxyphenol;hydrochloride
SMILESCOc1ccc([C@@H](N)[C@@H](O)C2CCC2)cc1O.Cl
InChIInChI=1S/C13H19NO3.ClH/c1-17-11-6-5-9(7-10(11)15)12(14)13(16)8-3-2-4-8;/h5-8,12-13,15-16H,2-4,14H2,1H3;1H/t12-,13+;/m1./s1
InChIKeyIBWOOKAMCQMFFT-KZCZEQIWSA-N
MW273.76 g/mol
LogP1.98
Rot. Bonds4

About 5-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-2-methoxyphenol;hydrochloride

5-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-2-methoxyphenol;hydrochloride (PubChem CID 171160739) has the molecular formula C13H20ClNO3 and a molecular weight of 273.76 g/mol. Its IUPAC name is 5-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-2-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name5-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-2-methoxyphenol;hydrochloride
PubChem CID171160739
Molecular FormulaC13H20ClNO3
Molecular Weight273.76 g/mol
Exact Mass273.11
IUPAC Name5-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-2-methoxyphenol;hydrochloride
SMILESCOc1ccc([C@@H](N)[C@@H](O)C2CCC2)cc1O.Cl
InChIInChI=1S/C13H19NO3.ClH/c1-17-11-6-5-9(7-10(11)15)12(14)13(16)8-3-2-4-8;/h5-8,12-13,15-16H,2-4,14H2,1H3;1H/t12-,13+;/m1./s1
InChIKeyIBWOOKAMCQMFFT-KZCZEQIWSA-N
XLogP1.98
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-2-methoxyphenol
CID 171160742
(1R,2S)-2-amino-1-cyclohexyl-2-(3,4-dimethoxyphenyl)ethanol;hydrochloride
CID 171162193
(1R,2S)-2-amino-1-cyclobutyl-2-(3-fluoro-4-methoxyphenyl)ethanol
CID 171161939
(1R,2S)-2-amino-1-cyclopentyl-2-(3-fluoro-4-methoxyphenyl)ethanol
CID 171161937
5-[(S)-amino(cyclohexyl)methyl]-2-methoxyphenol
CID 171218830
(1S,2R)-2-amino-1-cyclopentyl-2-(4-fluoro-3-methoxyphenyl)ethanol;hydrochloride
CID 171159905
5-[(R)-amino(cyclopropyl)methyl]-2-methoxyphenol
CID 55254634
(1R,2S)-2-amino-1-cyclobutyl-2-(3,4-dimethylphenyl)ethanol;hydrochloride
CID 171266933
(1S,2R)-2-amino-1-cyclobutyl-2-(3,4-dimethylphenyl)ethanol;hydrochloride
CID 171261250
4-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,2-diol
CID 171160646
5-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2-methoxyphenol
CID 171162182
(1S,2R)-2-amino-1-cyclopentyl-2-(4-methoxy-3-phenylmethoxyphenyl)ethanol;hydrochloride
CID 171264858

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-2-methoxyphenol;hydrochloride?
The IUPAC name of 5-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-2-methoxyphenol;hydrochloride (CID 171160739) is 5-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-2-methoxyphenol;hydrochloride.
What is the SMILES notation for 5-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-2-methoxyphenol;hydrochloride?
The canonical SMILES for 5-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-2-methoxyphenol;hydrochloride is COc1ccc([C@@H](N)[C@@H](O)C2CCC2)cc1O.Cl.
What is the InChIKey of 5-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-2-methoxyphenol;hydrochloride?
The InChIKey is IBWOOKAMCQMFFT-KZCZEQIWSA-N. The full InChI is InChI=1S/C13H19NO3.ClH/c1-17-11-6-5-9(7-10(11)15)12(14)13(16)8-3-2-4-8;/h5-8,12-13,15-16H,2-4,14H2,1H3;1H/t12-,13+;/m1./s1.
What are the key properties of 5-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-2-methoxyphenol;hydrochloride?
5-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-2-methoxyphenol;hydrochloride has a molecular weight of 273.76 g/mol, XLogP of 1.98, 4 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-cyclobutyl-2-hydroxyethyl]-2-methoxyphenol;hydrochloride is sourced from PubChem (CID 171160739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).