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

C13H19NO3 — CID 171267534

IUPAC2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-methoxyphenol
SMILESCOc1ccc(O)c([C@H](N)[C@H](O)C2CCC2)c1
InChIInChI=1S/C13H19NO3/c1-17-9-5-6-11(15)10(7-9)12(14)13(16)8-3-2-4-8/h5-8,12-13,15-16H,2-4,14H2,1H3/t12-,13+/m0/s1
InChIKeyJNTKOWQJBDHHPV-QWHCGFSZSA-N
MW237.30 g/mol
LogP1.56
Rot. Bonds4

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

2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-methoxyphenol (PubChem CID 171267534) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-methoxyphenol
PubChem CID171267534
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-methoxyphenol
SMILESCOc1ccc(O)c([C@H](N)[C@H](O)C2CCC2)c1
InChIInChI=1S/C13H19NO3/c1-17-9-5-6-11(15)10(7-9)12(14)13(16)8-3-2-4-8/h5-8,12-13,15-16H,2-4,14H2,1H3/t12-,13+/m0/s1
InChIKeyJNTKOWQJBDHHPV-QWHCGFSZSA-N
XLogP1.56
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4-methoxyphenol;hydrochloride
CID 171261853
(1R,2S)-2-amino-1-cyclobutyl-2-(2,5-dimethoxyphenyl)ethanol
CID 171162371
2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-5-methoxyphenol
CID 171261289
(1S,2R)-2-amino-1-cyclobutyl-2-(2,4-dimethoxyphenyl)ethanol
CID 171161039
(1R,2S)-2-amino-1-cyclopentyl-2-(2-fluoro-5-methoxyphenyl)ethanol
CID 171161474
(1S,2R)-2-amino-1-cyclobutyl-2-(2-fluoro-4-methoxyphenyl)ethanol
CID 171159980
(1R,2S)-2-amino-1-cyclopentyl-2-(2-fluoro-5-methoxyphenyl)ethanol;hydrochloride
CID 171161475
(1R,2S)-2-amino-1-cyclohexyl-2-(2,5-dimethoxyphenyl)ethanol;hydrochloride
CID 171162374
2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol
CID 171267059
2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol
CID 171261375
(1S,2R)-2-amino-1-cyclohexyl-2-(2-fluoro-5-methoxyphenyl)ethanol;hydrochloride
CID 171160046
(1R,2S)-2-amino-1-cyclohexyl-2-(2-fluoro-5-methoxyphenyl)ethanol;hydrochloride
CID 171161479

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-methoxyphenol?
The IUPAC name of 2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-methoxyphenol (CID 171267534) is 2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-methoxyphenol.
What is the SMILES notation for 2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-methoxyphenol?
The canonical SMILES for 2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-methoxyphenol is COc1ccc(O)c([C@H](N)[C@H](O)C2CCC2)c1.
What is the InChIKey of 2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-methoxyphenol?
The InChIKey is JNTKOWQJBDHHPV-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H19NO3/c1-17-9-5-6-11(15)10(7-9)12(14)13(16)8-3-2-4-8/h5-8,12-13,15-16H,2-4,14H2,1H3/t12-,13+/m0/s1.
What are the key properties of 2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-methoxyphenol?
2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-methoxyphenol has a molecular weight of 237.30 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-methoxyphenol is sourced from PubChem (CID 171267534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).