2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4-methoxyphenol;hydrochloride

C14H22ClNO3 — CID 171261853

IUPAC2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4-methoxyphenol;hydrochloride
SMILESCOc1ccc(O)c([C@@H](N)[C@@H](O)C2CCCC2)c1.Cl
InChIInChI=1S/C14H21NO3.ClH/c1-18-10-6-7-12(16)11(8-10)13(15)14(17)9-4-2-3-5-9;/h6-9,13-14,16-17H,2-5,15H2,1H3;1H/t13-,14+;/m1./s1
InChIKeyLPAJSMJFOBFKBF-DFQHDRSWSA-N
MW287.79 g/mol
LogP2.37
Rot. Bonds4

About 2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4-methoxyphenol;hydrochloride

2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4-methoxyphenol;hydrochloride (PubChem CID 171261853) has the molecular formula C14H22ClNO3 and a molecular weight of 287.79 g/mol. Its IUPAC name is 2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4-methoxyphenol;hydrochloride
PubChem CID171261853
Molecular FormulaC14H22ClNO3
Molecular Weight287.79 g/mol
Exact Mass287.13
IUPAC Name2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4-methoxyphenol;hydrochloride
SMILESCOc1ccc(O)c([C@@H](N)[C@@H](O)C2CCCC2)c1.Cl
InChIInChI=1S/C14H21NO3.ClH/c1-18-10-6-7-12(16)11(8-10)13(15)14(17)9-4-2-3-5-9;/h6-9,13-14,16-17H,2-5,15H2,1H3;1H/t13-,14+;/m1./s1
InChIKeyLPAJSMJFOBFKBF-DFQHDRSWSA-N
XLogP2.37
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 52.37
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-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-methoxyphenol
CID 171267534
2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-5-methoxyphenol
CID 171261289
(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
(1R,2S)-2-amino-1-cyclohexyl-2-(2-fluoro-5-methoxyphenyl)ethanol;hydrochloride
CID 171161479
(1S,2R)-2-amino-1-cyclohexyl-2-(2-fluoro-5-methoxyphenyl)ethanol;hydrochloride
CID 171160046
(1R,2S)-2-amino-1-cyclopentyl-2-(2-fluoro-5-methoxyphenyl)ethanol
CID 171161474
(1R,2S)-2-amino-1-cyclobutyl-2-(2,5-dimethoxyphenyl)ethanol
CID 171162371
2-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171269839
(1S,2R)-2-amino-1-cyclohexyl-2-(2-fluoro-4-methoxyphenyl)ethanol;hydrochloride
CID 171159983
2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,4-diol;hydrochloride
CID 171261378
2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,4-diol
CID 171267061

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4-methoxyphenol;hydrochloride?
The IUPAC name of 2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4-methoxyphenol;hydrochloride (CID 171261853) is 2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4-methoxyphenol;hydrochloride.
What is the SMILES notation for 2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4-methoxyphenol;hydrochloride?
The canonical SMILES for 2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4-methoxyphenol;hydrochloride is COc1ccc(O)c([C@@H](N)[C@@H](O)C2CCCC2)c1.Cl.
What is the InChIKey of 2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4-methoxyphenol;hydrochloride?
The InChIKey is LPAJSMJFOBFKBF-DFQHDRSWSA-N. The full InChI is InChI=1S/C14H21NO3.ClH/c1-18-10-6-7-12(16)11(8-10)13(15)14(17)9-4-2-3-5-9;/h6-9,13-14,16-17H,2-5,15H2,1H3;1H/t13-,14+;/m1./s1.
What are the key properties of 2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4-methoxyphenol;hydrochloride?
2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4-methoxyphenol;hydrochloride has a molecular weight of 287.79 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4-methoxyphenol;hydrochloride is sourced from PubChem (CID 171261853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).