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

C12H16ClNO2 — CID 171268082

IUPAC2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-6-chlorophenol
SMILESN[C@@H](c1cccc(Cl)c1O)[C@H](O)C1CCC1
InChIInChI=1S/C12H16ClNO2/c13-9-6-2-5-8(12(9)16)10(14)11(15)7-3-1-4-7/h2,5-7,10-11,15-16H,1,3-4,14H2/t10-,11+/m0/s1
InChIKeyGSXLZGRZEIHRLN-WDEREUQCSA-N
MW241.72 g/mol
LogP2.21
Rot. Bonds3

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

2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-6-chlorophenol (PubChem CID 171268082) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-6-chlorophenol.

Molecular Properties

Compound Name2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-6-chlorophenol
PubChem CID171268082
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-6-chlorophenol
SMILESN[C@@H](c1cccc(Cl)c1O)[C@H](O)C1CCC1
InChIInChI=1S/C12H16ClNO2/c13-9-6-2-5-8(12(9)16)10(14)11(15)7-3-1-4-7/h2,5-7,10-11,15-16H,1,3-4,14H2/t10-,11+/m0/s1
InChIKeyGSXLZGRZEIHRLN-WDEREUQCSA-N
XLogP2.21
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.21
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]-6-chlorophenol;hydrochloride
CID 171268087
2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-6-fluorophenol
CID 171260974
(1R,2S)-2-amino-1-cyclobutyl-2-(2,6-dichlorophenyl)ethanol
CID 171162059
(1S,2R)-2-amino-1-cyclopropyl-2-(2,3-dichlorophenyl)ethanol
CID 171161214
2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-4,6-dichlorophenol
CID 171162017
2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromophenol;hydrochloride
CID 171267568
2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-6-methylphenol;hydrochloride
CID 171264654
(1R,2S)-2-amino-2-(3-chloro-2-fluorophenyl)-1-cyclopropylethanol;hydrochloride
CID 171161264
2-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-6-methylphenol
CID 171270321
2-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4,6-dichlorophenol
CID 171162019
(1S,2R)-2-amino-1-cyclobutyl-2-(2,3-dimethylphenyl)ethanol
CID 171261811
2-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-6-chlorophenol
CID 131290563

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-6-chlorophenol?
The IUPAC name of 2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-6-chlorophenol (CID 171268082) is 2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-6-chlorophenol.
What is the SMILES notation for 2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-6-chlorophenol?
The canonical SMILES for 2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-6-chlorophenol is N[C@@H](c1cccc(Cl)c1O)[C@H](O)C1CCC1.
What is the InChIKey of 2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-6-chlorophenol?
The InChIKey is GSXLZGRZEIHRLN-WDEREUQCSA-N. The full InChI is InChI=1S/C12H16ClNO2/c13-9-6-2-5-8(12(9)16)10(14)11(15)7-3-1-4-7/h2,5-7,10-11,15-16H,1,3-4,14H2/t10-,11+/m0/s1.
What are the key properties of 2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-6-chlorophenol?
2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-6-chlorophenol has a molecular weight of 241.72 g/mol, XLogP of 2.21, 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]-6-chlorophenol is sourced from PubChem (CID 171268082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).