2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-6-chlorophenol;hydrochloride

C12H19Cl2NO2 — CID 171262416

IUPAC2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-6-chlorophenol;hydrochloride
SMILESCCC(C)[C@H](O)[C@H](N)c1cccc(Cl)c1O.Cl
InChIInChI=1S/C12H18ClNO2.ClH/c1-3-7(2)11(15)10(14)8-5-4-6-9(13)12(8)16;/h4-7,10-11,15-16H,3,14H2,1-2H3;1H/t7?,10-,11+;/m1./s1
InChIKeyYUBSWQGOSUIPHL-VPCSKREWSA-N
MW280.19 g/mol
LogP2.87
Rot. Bonds4

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

2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-6-chlorophenol;hydrochloride (PubChem CID 171262416) has the molecular formula C12H19Cl2NO2 and a molecular weight of 280.19 g/mol. Its IUPAC name is 2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-6-chlorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-6-chlorophenol;hydrochloride
PubChem CID171262416
Molecular FormulaC12H19Cl2NO2
Molecular Weight280.19 g/mol
Exact Mass279.08
IUPAC Name2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-6-chlorophenol;hydrochloride
SMILESCCC(C)[C@H](O)[C@H](N)c1cccc(Cl)c1O.Cl
InChIInChI=1S/C12H18ClNO2.ClH/c1-3-7(2)11(15)10(14)8-5-4-6-9(13)12(8)16;/h4-7,10-11,15-16H,3,14H2,1-2H3;1H/t7?,10-,11+;/m1./s1
InChIKeyYUBSWQGOSUIPHL-VPCSKREWSA-N
XLogP2.87
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.19
LogP ≤ 52.87
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-hydroxy-3-methylbutyl]-6-chlorophenol
CID 131290563
2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-6-fluorophenol
CID 171266670
(1S)-1-(2,6-dichlorophenyl)-2-methylbutan-1-amine;hydrochloride
CID 171217454
(1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylpentan-2-ol;hydrochloride
CID 171271337
ethyl 2-(3-chloro-2-hydroxyphenyl)-2-hydroxyacetate
CID 117333177
2-(1-amino-2-methoxyethyl)-6-chlorophenol
CID 130061439
(1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-methylpentan-2-ol;hydrochloride
CID 171264923
methyl 2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzoate;hydrochloride
CID 171270111
2-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-6-chlorophenol;hydrochloride
CID 171268087
(1R,2S)-1-amino-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylpentan-2-ol;hydrochloride
CID 171261628
2-[(1S)-1-amino-3-fluoropropyl]-6-chlorophenol
CID 131335401
(1S,2R)-1-amino-1-(2,3-dichlorophenyl)-4-methylpentan-2-ol;hydrochloride
CID 171162648

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-6-chlorophenol;hydrochloride?
The IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-6-chlorophenol;hydrochloride (CID 171262416) is 2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-6-chlorophenol;hydrochloride.
What is the SMILES notation for 2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-6-chlorophenol;hydrochloride?
The canonical SMILES for 2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-6-chlorophenol;hydrochloride is CCC(C)[C@H](O)[C@H](N)c1cccc(Cl)c1O.Cl.
What is the InChIKey of 2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-6-chlorophenol;hydrochloride?
The InChIKey is YUBSWQGOSUIPHL-VPCSKREWSA-N. The full InChI is InChI=1S/C12H18ClNO2.ClH/c1-3-7(2)11(15)10(14)8-5-4-6-9(13)12(8)16;/h4-7,10-11,15-16H,3,14H2,1-2H3;1H/t7?,10-,11+;/m1./s1.
What are the key properties of 2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-6-chlorophenol;hydrochloride?
2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-6-chlorophenol;hydrochloride has a molecular weight of 280.19 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-6-chlorophenol;hydrochloride is sourced from PubChem (CID 171262416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).