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

C13H20ClNO3 — CID 171261378

IUPAC2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,4-diol;hydrochloride
SMILESCl.N[C@H](c1cc(O)ccc1O)[C@@H](O)C1CCCC1
InChIInChI=1S/C13H19NO3.ClH/c14-12(13(17)8-3-1-2-4-8)10-7-9(15)5-6-11(10)16;/h5-8,12-13,15-17H,1-4,14H2;1H/t12-,13+;/m1./s1
InChIKeyMURRFKVXCOUQEH-KZCZEQIWSA-N
MW273.76 g/mol
LogP2.07
Rot. Bonds3

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

2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,4-diol;hydrochloride (PubChem CID 171261378) has the molecular formula C13H20ClNO3 and a molecular weight of 273.76 g/mol. Its IUPAC name is 2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,4-diol;hydrochloride.

Molecular Properties

Compound Name2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,4-diol;hydrochloride
PubChem CID171261378
Molecular FormulaC13H20ClNO3
Molecular Weight273.76 g/mol
Exact Mass273.11
IUPAC Name2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,4-diol;hydrochloride
SMILESCl.N[C@H](c1cc(O)ccc1O)[C@@H](O)C1CCCC1
InChIInChI=1S/C13H19NO3.ClH/c14-12(13(17)8-3-1-2-4-8)10-7-9(15)5-6-11(10)16;/h5-8,12-13,15-17H,1-4,14H2;1H/t12-,13+;/m1./s1
InChIKeyMURRFKVXCOUQEH-KZCZEQIWSA-N
XLogP2.07
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,4-diol
CID 171267061
2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol;hydrochloride
CID 171261376
2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol
CID 171261375
2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol
CID 171267059
2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-fluorophenol;hydrochloride
CID 171261002
2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4-methoxyphenol;hydrochloride
CID 171261853
3-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-nitrophenol;hydrochloride
CID 171262906
2-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171269839
2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-methoxyphenol
CID 171267534
2-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-5-methylphenol;hydrochloride
CID 171270298
4-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,2-diol
CID 171160646
2-[(1S)-1-amino-2,2-difluoroethyl]benzene-1,4-diol;hydrochloride
CID 171246703

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,4-diol;hydrochloride?
The IUPAC name of 2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,4-diol;hydrochloride (CID 171261378) is 2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,4-diol;hydrochloride.
What is the SMILES notation for 2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,4-diol;hydrochloride?
The canonical SMILES for 2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,4-diol;hydrochloride is Cl.N[C@H](c1cc(O)ccc1O)[C@@H](O)C1CCCC1.
What is the InChIKey of 2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,4-diol;hydrochloride?
The InChIKey is MURRFKVXCOUQEH-KZCZEQIWSA-N. The full InChI is InChI=1S/C13H19NO3.ClH/c14-12(13(17)8-3-1-2-4-8)10-7-9(15)5-6-11(10)16;/h5-8,12-13,15-17H,1-4,14H2;1H/t12-,13+;/m1./s1.
What are the key properties of 2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,4-diol;hydrochloride?
2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,4-diol;hydrochloride has a molecular weight of 273.76 g/mol, XLogP of 2.07, 3 rotatable bonds, 4 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]benzene-1,4-diol;hydrochloride is sourced from PubChem (CID 171261378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).