(1S,2R)-2-amino-1-cyclohexyl-2-(2,3,4-trimethoxyphenyl)ethanol;hydrochloride

C17H28ClNO4 — CID 171160903

IUPAC(1S,2R)-2-amino-1-cyclohexyl-2-(2,3,4-trimethoxyphenyl)ethanol;hydrochloride
SMILESCOc1ccc([C@@H](N)[C@@H](O)C2CCCCC2)c(OC)c1OC.Cl
InChIInChI=1S/C17H27NO4.ClH/c1-20-13-10-9-12(16(21-2)17(13)22-3)14(18)15(19)11-7-5-4-6-8-11;/h9-11,14-15,19H,4-8,18H2,1-3H3;1H/t14-,15+;/m1./s1
InChIKeyGEXYOQXZNSYMRA-LIOBNPLQSA-N
MW345.87 g/mol
LogP3.08
Rot. Bonds6

About (1S,2R)-2-amino-1-cyclohexyl-2-(2,3,4-trimethoxyphenyl)ethanol;hydrochloride

(1S,2R)-2-amino-1-cyclohexyl-2-(2,3,4-trimethoxyphenyl)ethanol;hydrochloride (PubChem CID 171160903) has the molecular formula C17H28ClNO4 and a molecular weight of 345.87 g/mol. Its IUPAC name is (1S,2R)-2-amino-1-cyclohexyl-2-(2,3,4-trimethoxyphenyl)ethanol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-2-amino-1-cyclohexyl-2-(2,3,4-trimethoxyphenyl)ethanol;hydrochloride
PubChem CID171160903
Molecular FormulaC17H28ClNO4
Molecular Weight345.87 g/mol
Exact Mass345.17
IUPAC Name(1S,2R)-2-amino-1-cyclohexyl-2-(2,3,4-trimethoxyphenyl)ethanol;hydrochloride
SMILESCOc1ccc([C@@H](N)[C@@H](O)C2CCCCC2)c(OC)c1OC.Cl
InChIInChI=1S/C17H27NO4.ClH/c1-20-13-10-9-12(16(21-2)17(13)22-3)14(18)15(19)11-7-5-4-6-8-11;/h9-11,14-15,19H,4-8,18H2,1-3H3;1H/t14-,15+;/m1./s1
InChIKeyGEXYOQXZNSYMRA-LIOBNPLQSA-N
XLogP3.08
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.87
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2R)-2-amino-1-cyclohexyl-2-(2,3,4-trimethoxyphenyl)ethanol;hydrochloride with MolForge

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Related Compounds

(1S,2R)-2-amino-1-cyclohexyl-2-(4-methoxynaphthalen-1-yl)ethanol;hydrochloride
CID 171266216
(1R,2S)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclohexylethanol;hydrochloride
CID 171267308
(1S,2R)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclohexylethanol;hydrochloride
CID 171261620
(1S,2R)-2-amino-1-cyclohexyl-2-(4-methoxynaphthalen-1-yl)ethanol
CID 171266215
(1S,2R)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclobutylethanol;hydrochloride
CID 171261616
(1R,2S)-2-amino-1-cyclopentyl-2-(2,3-dimethoxyphenyl)ethanol
CID 171162145
(S)-cyclohexyl-(2,3,4-trimethoxyphenyl)methanamine
CID 171219387
(1R,2S)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)-1-cyclopropylethanol;hydrochloride
CID 171267302
(1R,2S)-2-amino-1-cyclohexyl-2-(2,5-dimethoxyphenyl)ethanol;hydrochloride
CID 171162374
(1R,2S)-2-amino-1-cyclohexyl-2-(5-fluoro-2-methoxyphenyl)ethanol;hydrochloride
CID 171268203
(1S,2R)-2-amino-2-(5-chloro-2-methoxyphenyl)-1-cyclohexylethanol;hydrochloride
CID 171265627
(1S,2R)-2-amino-1-cyclopentyl-2-(3-fluoro-2-methoxyphenyl)ethanol;hydrochloride
CID 171261508

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-amino-1-cyclohexyl-2-(2,3,4-trimethoxyphenyl)ethanol;hydrochloride?
The IUPAC name of (1S,2R)-2-amino-1-cyclohexyl-2-(2,3,4-trimethoxyphenyl)ethanol;hydrochloride (CID 171160903) is (1S,2R)-2-amino-1-cyclohexyl-2-(2,3,4-trimethoxyphenyl)ethanol;hydrochloride.
What is the SMILES notation for (1S,2R)-2-amino-1-cyclohexyl-2-(2,3,4-trimethoxyphenyl)ethanol;hydrochloride?
The canonical SMILES for (1S,2R)-2-amino-1-cyclohexyl-2-(2,3,4-trimethoxyphenyl)ethanol;hydrochloride is COc1ccc([C@@H](N)[C@@H](O)C2CCCCC2)c(OC)c1OC.Cl.
What is the InChIKey of (1S,2R)-2-amino-1-cyclohexyl-2-(2,3,4-trimethoxyphenyl)ethanol;hydrochloride?
The InChIKey is GEXYOQXZNSYMRA-LIOBNPLQSA-N. The full InChI is InChI=1S/C17H27NO4.ClH/c1-20-13-10-9-12(16(21-2)17(13)22-3)14(18)15(19)11-7-5-4-6-8-11;/h9-11,14-15,19H,4-8,18H2,1-3H3;1H/t14-,15+;/m1./s1.
What are the key properties of (1S,2R)-2-amino-1-cyclohexyl-2-(2,3,4-trimethoxyphenyl)ethanol;hydrochloride?
(1S,2R)-2-amino-1-cyclohexyl-2-(2,3,4-trimethoxyphenyl)ethanol;hydrochloride has a molecular weight of 345.87 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-amino-1-cyclohexyl-2-(2,3,4-trimethoxyphenyl)ethanol;hydrochloride is sourced from PubChem (CID 171160903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).