(1S,2R)-2-amino-1-cyclobutyl-2-(2,4-dimethoxyphenyl)ethanol

C14H21NO3 — CID 171161039

IUPAC(1S,2R)-2-amino-1-cyclobutyl-2-(2,4-dimethoxyphenyl)ethanol
SMILESCOc1ccc([C@@H](N)[C@@H](O)C2CCC2)c(OC)c1
InChIInChI=1S/C14H21NO3/c1-17-10-6-7-11(12(8-10)18-2)13(15)14(16)9-4-3-5-9/h6-9,13-14,16H,3-5,15H2,1-2H3/t13-,14+/m1/s1
InChIKeyLNTAAENHRNGUNI-KGLIPLIRSA-N
MW251.33 g/mol
LogP1.86
Rot. Bonds5

About (1S,2R)-2-amino-1-cyclobutyl-2-(2,4-dimethoxyphenyl)ethanol

(1S,2R)-2-amino-1-cyclobutyl-2-(2,4-dimethoxyphenyl)ethanol (PubChem CID 171161039) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (1S,2R)-2-amino-1-cyclobutyl-2-(2,4-dimethoxyphenyl)ethanol.

Molecular Properties

Compound Name(1S,2R)-2-amino-1-cyclobutyl-2-(2,4-dimethoxyphenyl)ethanol
PubChem CID171161039
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(1S,2R)-2-amino-1-cyclobutyl-2-(2,4-dimethoxyphenyl)ethanol
SMILESCOc1ccc([C@@H](N)[C@@H](O)C2CCC2)c(OC)c1
InChIInChI=1S/C14H21NO3/c1-17-10-6-7-11(12(8-10)18-2)13(15)14(16)9-4-3-5-9/h6-9,13-14,16H,3-5,15H2,1-2H3/t13-,14+/m1/s1
InChIKeyLNTAAENHRNGUNI-KGLIPLIRSA-N
XLogP1.86
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S)-2-amino-1-cyclobutyl-2-(2,5-dimethoxyphenyl)ethanol
CID 171162371
(1S,2R)-2-amino-1-cyclobutyl-2-(4-fluoro-2-methoxyphenyl)ethanol
CID 171264528
(1S,2R)-2-amino-1-cyclobutyl-2-(2-fluoro-4-methoxyphenyl)ethanol
CID 171159980
(1S,2R)-2-amino-1-cyclohexyl-2-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanol
CID 171266271
(1R,2S)-2-amino-1-cyclohexyl-2-(2,5-dimethoxyphenyl)ethanol;hydrochloride
CID 171162374
2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-methoxyphenol
CID 171267534
(1S,2R)-2-amino-1-cyclohexyl-2-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 171266272
(1R,2S)-2-amino-1-cyclopentyl-2-(4-fluoro-2-methoxyphenyl)ethanol
CID 171270206
2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-5-methoxyphenol
CID 171261289
(1S,2R)-2-amino-1-cyclohexyl-2-(2-fluoro-4-methoxyphenyl)ethanol;hydrochloride
CID 171159983
2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4-methoxyphenol;hydrochloride
CID 171261853
(1R,2S)-2-amino-1-cyclopentyl-2-(2-fluoro-5-methoxyphenyl)ethanol
CID 171161474

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-amino-1-cyclobutyl-2-(2,4-dimethoxyphenyl)ethanol?
The IUPAC name of (1S,2R)-2-amino-1-cyclobutyl-2-(2,4-dimethoxyphenyl)ethanol (CID 171161039) is (1S,2R)-2-amino-1-cyclobutyl-2-(2,4-dimethoxyphenyl)ethanol.
What is the SMILES notation for (1S,2R)-2-amino-1-cyclobutyl-2-(2,4-dimethoxyphenyl)ethanol?
The canonical SMILES for (1S,2R)-2-amino-1-cyclobutyl-2-(2,4-dimethoxyphenyl)ethanol is COc1ccc([C@@H](N)[C@@H](O)C2CCC2)c(OC)c1.
What is the InChIKey of (1S,2R)-2-amino-1-cyclobutyl-2-(2,4-dimethoxyphenyl)ethanol?
The InChIKey is LNTAAENHRNGUNI-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H21NO3/c1-17-10-6-7-11(12(8-10)18-2)13(15)14(16)9-4-3-5-9/h6-9,13-14,16H,3-5,15H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (1S,2R)-2-amino-1-cyclobutyl-2-(2,4-dimethoxyphenyl)ethanol?
(1S,2R)-2-amino-1-cyclobutyl-2-(2,4-dimethoxyphenyl)ethanol has a molecular weight of 251.33 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-amino-1-cyclobutyl-2-(2,4-dimethoxyphenyl)ethanol is sourced from PubChem (CID 171161039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).