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

C12H18ClNO3 — CID 171261376

IUPAC2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol;hydrochloride
SMILESCl.N[C@H](c1cc(O)ccc1O)[C@@H](O)C1CCC1
InChIInChI=1S/C12H17NO3.ClH/c13-11(12(16)7-2-1-3-7)9-6-8(14)4-5-10(9)15;/h4-7,11-12,14-16H,1-3,13H2;1H/t11-,12+;/m1./s1
InChIKeyGVMMICBKXAOWLK-LYCTWNKOSA-N
MW259.73 g/mol
LogP1.68
Rot. Bonds3

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

2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol;hydrochloride (PubChem CID 171261376) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is 2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol;hydrochloride.

Molecular Properties

Compound Name2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol;hydrochloride
PubChem CID171261376
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC Name2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol;hydrochloride
SMILESCl.N[C@H](c1cc(O)ccc1O)[C@@H](O)C1CCC1
InChIInChI=1S/C12H17NO3.ClH/c13-11(12(16)7-2-1-3-7)9-6-8(14)4-5-10(9)15;/h4-7,11-12,14-16H,1-3,13H2;1H/t11-,12+;/m1./s1
InChIKeyGVMMICBKXAOWLK-LYCTWNKOSA-N
XLogP1.68
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 51.68
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-[(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-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
2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-fluorophenol;hydrochloride
CID 171261002
2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-methoxyphenol
CID 171267534
2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4-methoxyphenol;hydrochloride
CID 171261853
4-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]naphthalen-1-ol;hydrochloride
CID 171269428
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)-1-amino-2,2-difluoroethyl]benzene-1,4-diol;hydrochloride
CID 171246703
2-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,4-diol
CID 130731355

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol;hydrochloride?
The IUPAC name of 2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol;hydrochloride (CID 171261376) is 2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol;hydrochloride.
What is the SMILES notation for 2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol;hydrochloride?
The canonical SMILES for 2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol;hydrochloride is Cl.N[C@H](c1cc(O)ccc1O)[C@@H](O)C1CCC1.
What is the InChIKey of 2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol;hydrochloride?
The InChIKey is GVMMICBKXAOWLK-LYCTWNKOSA-N. The full InChI is InChI=1S/C12H17NO3.ClH/c13-11(12(16)7-2-1-3-7)9-6-8(14)4-5-10(9)15;/h4-7,11-12,14-16H,1-3,13H2;1H/t11-,12+;/m1./s1.
What are the key properties of 2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol;hydrochloride?
2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol;hydrochloride has a molecular weight of 259.73 g/mol, XLogP of 1.68, 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-cyclobutyl-2-hydroxyethyl]benzene-1,4-diol;hydrochloride is sourced from PubChem (CID 171261376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).