4-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-2,6-dimethoxyphenol

C13H19NO4 — CID 171162312

IUPAC4-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-2,6-dimethoxyphenol
SMILESCOc1cc([C@H](N)[C@H](O)C2CC2)cc(OC)c1O
InChIInChI=1S/C13H19NO4/c1-17-9-5-8(6-10(18-2)13(9)16)11(14)12(15)7-3-4-7/h5-7,11-12,15-16H,3-4,14H2,1-2H3/t11-,12+/m0/s1
InChIKeyOWZJNOXWQBUTTO-NWDGAFQWSA-N
MW253.30 g/mol
LogP1.18
Rot. Bonds5

About 4-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-2,6-dimethoxyphenol

4-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-2,6-dimethoxyphenol (PubChem CID 171162312) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-2,6-dimethoxyphenol
PubChem CID171162312
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name4-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-2,6-dimethoxyphenol
SMILESCOc1cc([C@H](N)[C@H](O)C2CC2)cc(OC)c1O
InChIInChI=1S/C13H19NO4/c1-17-9-5-8(6-10(18-2)13(9)16)11(14)12(15)7-3-4-7/h5-7,11-12,15-16H,3-4,14H2,1-2H3/t11-,12+/m0/s1
InChIKeyOWZJNOXWQBUTTO-NWDGAFQWSA-N
XLogP1.18
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-2-methoxyphenol
CID 171160742
(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
(1R,2S)-2-amino-1-cyclopropyl-2-(7-methoxy-1,3-benzodioxol-5-yl)ethanol
CID 171271899
5-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]benzene-1,3-diol
CID 171266816
(1R,2S)-2-amino-1-cyclohexyl-2-(3,4-dimethoxyphenyl)ethanol;hydrochloride
CID 171162193
4-[(1S)-1-amino-2-methylbutyl]-2,6-dimethoxyphenol
CID 171219341
(1S,2R)-2-amino-1-cyclopropyl-2-(4-methoxy-3-phenylmethoxyphenyl)ethanol
CID 171264853
5-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-2-methoxyphenol;hydrochloride
CID 171160739
4-[(1S)-1-amino-2-methylbutyl]-2,6-dimethoxyphenol;hydrochloride
CID 171219342
(1R,2S)-2-amino-1-cyclohexyl-2-(3,5-dimethoxyphenyl)ethanol
CID 171162272
(1S,2R)-2-amino-1-cyclopentyl-2-(4-fluoro-3-methoxyphenyl)ethanol;hydrochloride
CID 171159905

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-2,6-dimethoxyphenol?
The IUPAC name of 4-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-2,6-dimethoxyphenol (CID 171162312) is 4-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-2,6-dimethoxyphenol is COc1cc([C@H](N)[C@H](O)C2CC2)cc(OC)c1O.
What is the InChIKey of 4-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-2,6-dimethoxyphenol?
The InChIKey is OWZJNOXWQBUTTO-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H19NO4/c1-17-9-5-8(6-10(18-2)13(9)16)11(14)12(15)7-3-4-7/h5-7,11-12,15-16H,3-4,14H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of 4-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-2,6-dimethoxyphenol?
4-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-2,6-dimethoxyphenol has a molecular weight of 253.30 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-2,6-dimethoxyphenol is sourced from PubChem (CID 171162312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).