2-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-6-chlorophenol

C11H16ClNO2 — CID 131290563

IUPAC2-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-6-chlorophenol
SMILESCC(C)[C@@H](O)[C@@H](N)c1cccc(Cl)c1O
InChIInChI=1S/C11H16ClNO2/c1-6(2)10(14)9(13)7-4-3-5-8(12)11(7)15/h3-6,9-10,14-15H,13H2,1-2H3/t9-,10+/m0/s1
InChIKeyDZINNCXATUVOQI-VHSXEESVSA-N
MW229.71 g/mol
LogP2.06
Rot. Bonds3

About 2-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-6-chlorophenol

2-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-6-chlorophenol (PubChem CID 131290563) has the molecular formula C11H16ClNO2 and a molecular weight of 229.71 g/mol. Its IUPAC name is 2-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-6-chlorophenol.

Molecular Properties

Compound Name2-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-6-chlorophenol
PubChem CID131290563
Molecular FormulaC11H16ClNO2
Molecular Weight229.71 g/mol
Exact Mass229.09
IUPAC Name2-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-6-chlorophenol
SMILESCC(C)[C@@H](O)[C@@H](N)c1cccc(Cl)c1O
InChIInChI=1S/C11H16ClNO2/c1-6(2)10(14)9(13)7-4-3-5-8(12)11(7)15/h3-6,9-10,14-15H,13H2,1-2H3/t9-,10+/m0/s1
InChIKeyDZINNCXATUVOQI-VHSXEESVSA-N
XLogP2.06
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 52.06
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-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-6-chlorophenol;hydrochloride
CID 171262416
(1R,2S)-1-amino-1-(2-chloro-6-methylphenyl)-3-methylbutan-2-ol
CID 131371288
2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-6-chlorophenol
CID 171268082
(1S,2R)-1-amino-1-(2,3-dimethylphenyl)-3-methylbutan-2-ol
CID 131347710
(1S,2R)-1-amino-1-(2-chloro-6-methylphenyl)-3-methylbutan-2-ol;hydrochloride
CID 171269988
(1R,2S)-1-amino-1-[2-chloro-3-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171263985
(1R,2S)-1-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol
CID 171160035
(1S,2R)-1-amino-1-[2-chloro-3-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171269660
(1S,2R)-1-amino-3-methyl-1-(2-methylphenyl)butan-2-ol
CID 130701027
2-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-6-chlorophenol;hydrochloride
CID 171268087
(1R,2S)-1-amino-1-(5-bromo-2-chlorophenyl)-3-methylbutan-2-ol;hydrochloride
CID 171262154
(1R,2S)-1-amino-3-methyl-1-(2-methylphenyl)butan-2-ol;hydrochloride
CID 171160093

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-6-chlorophenol?
The IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-6-chlorophenol (CID 131290563) is 2-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-6-chlorophenol.
What is the SMILES notation for 2-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-6-chlorophenol?
The canonical SMILES for 2-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-6-chlorophenol is CC(C)[C@@H](O)[C@@H](N)c1cccc(Cl)c1O.
What is the InChIKey of 2-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-6-chlorophenol?
The InChIKey is DZINNCXATUVOQI-VHSXEESVSA-N. The full InChI is InChI=1S/C11H16ClNO2/c1-6(2)10(14)9(13)7-4-3-5-8(12)11(7)15/h3-6,9-10,14-15H,13H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of 2-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-6-chlorophenol?
2-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-6-chlorophenol has a molecular weight of 229.71 g/mol, XLogP of 2.06, 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-hydroxy-3-methylbutyl]-6-chlorophenol is sourced from PubChem (CID 131290563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).