2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-dichlorophenol

C12H15Cl2NO2 — CID 171162017

IUPAC2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-dichlorophenol
SMILESN[C@@H](c1cc(Cl)cc(Cl)c1O)[C@H](O)C1CCC1
InChIInChI=1S/C12H15Cl2NO2/c13-7-4-8(12(17)9(14)5-7)10(15)11(16)6-2-1-3-6/h4-6,10-11,16-17H,1-3,15H2/t10-,11+/m0/s1
InChIKeyHXVRWFNIJDSLOT-WDEREUQCSA-N
MW276.16 g/mol
LogP2.86
Rot. Bonds3

About 2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-dichlorophenol

2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-dichlorophenol (PubChem CID 171162017) has the molecular formula C12H15Cl2NO2 and a molecular weight of 276.16 g/mol. Its IUPAC name is 2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-dichlorophenol.

Molecular Properties

Compound Name2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-dichlorophenol
PubChem CID171162017
Molecular FormulaC12H15Cl2NO2
Molecular Weight276.16 g/mol
Exact Mass275.05
IUPAC Name2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-dichlorophenol
SMILESN[C@@H](c1cc(Cl)cc(Cl)c1O)[C@H](O)C1CCC1
InChIInChI=1S/C12H15Cl2NO2/c13-7-4-8(12(17)9(14)5-7)10(15)11(16)6-2-1-3-6/h4-6,10-11,16-17H,1-3,15H2/t10-,11+/m0/s1
InChIKeyHXVRWFNIJDSLOT-WDEREUQCSA-N
XLogP2.86
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-cyclohexyl-2-hydroxyethyl]-4,6-dichlorophenol
CID 171162019
2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4-chloro-6-methylphenol
CID 171265596
2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-6-chlorophenol
CID 171268082
2-[(S)-amino(cyclopropyl)methyl]-4,6-dichlorophenol;hydrochloride
CID 171217225
(1R,2S)-2-amino-1-cyclopentyl-2-(2,4-dichlorophenyl)ethanol;hydrochloride
CID 171162618
2-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-6-chlorophenol;hydrochloride
CID 171268087
2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-diiodophenol
CID 171265975
2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4,6-dichlorophenol
CID 171160601
(1R,2S)-2-amino-2-(2-amino-5-chlorophenyl)-1-cyclopentylethanol;hydrochloride
CID 171270956
2-[(S)-amino(oxan-4-yl)methyl]-4,6-dichlorophenol
CID 171238699
(1S,2R)-2-amino-2-(5-chloro-2-fluorophenyl)-1-cyclohexylethanol;hydrochloride
CID 171261670
(1S,2R)-2-amino-1-cyclohexyl-2-(3,5-dichlorophenyl)ethanol
CID 171160225

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-dichlorophenol?
The IUPAC name of 2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-dichlorophenol (CID 171162017) is 2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-dichlorophenol.
What is the SMILES notation for 2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-dichlorophenol?
The canonical SMILES for 2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-dichlorophenol is N[C@@H](c1cc(Cl)cc(Cl)c1O)[C@H](O)C1CCC1.
What is the InChIKey of 2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-dichlorophenol?
The InChIKey is HXVRWFNIJDSLOT-WDEREUQCSA-N. The full InChI is InChI=1S/C12H15Cl2NO2/c13-7-4-8(12(17)9(14)5-7)10(15)11(16)6-2-1-3-6/h4-6,10-11,16-17H,1-3,15H2/t10-,11+/m0/s1.
What are the key properties of 2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-dichlorophenol?
2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-dichlorophenol has a molecular weight of 276.16 g/mol, XLogP of 2.86, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-dichlorophenol is sourced from PubChem (CID 171162017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).