5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol;hydrochloride

C12H20ClNO3 — CID 171266833

IUPAC5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol;hydrochloride
SMILESCCCC[C@@H](O)[C@@H](N)c1cc(O)cc(O)c1.Cl
InChIInChI=1S/C12H19NO3.ClH/c1-2-3-4-11(16)12(13)8-5-9(14)7-10(15)6-8;/h5-7,11-12,14-16H,2-4,13H2,1H3;1H/t11-,12+;/m1./s1
InChIKeyAEZAADFWSWIXDI-LYCTWNKOSA-N
MW261.75 g/mol
LogP2.07
Rot. Bonds5

About 5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol;hydrochloride

5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol;hydrochloride (PubChem CID 171266833) has the molecular formula C12H20ClNO3 and a molecular weight of 261.75 g/mol. Its IUPAC name is 5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol;hydrochloride.

Molecular Properties

Compound Name5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol;hydrochloride
PubChem CID171266833
Molecular FormulaC12H20ClNO3
Molecular Weight261.75 g/mol
Exact Mass261.11
IUPAC Name5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol;hydrochloride
SMILESCCCC[C@@H](O)[C@@H](N)c1cc(O)cc(O)c1.Cl
InChIInChI=1S/C12H19NO3.ClH/c1-2-3-4-11(16)12(13)8-5-9(14)7-10(15)6-8;/h5-7,11-12,14-16H,2-4,13H2,1H3;1H/t11-,12+;/m1./s1
InChIKeyAEZAADFWSWIXDI-LYCTWNKOSA-N
XLogP2.07
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,3-diol
CID 171261146
5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol
CID 171266832
5-[(1S,2R)-1-amino-2-hydroxypentyl]benzene-1,3-diol;hydrochloride
CID 171266831
5-[(1R,2S)-1-amino-2-hydroxybutyl]benzene-1,3-diol;hydrochloride
CID 171261128
5-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3-diol
CID 171261148
4-[(1S,2R)-1-amino-2-hydroxyhexyl]-2-chlorophenol;hydrochloride
CID 171267478
(1S,2R)-1-amino-1-(4-iodophenyl)hexan-2-ol;hydrochloride
CID 171267629
4-[(1R,2S)-1-amino-2-hydroxyhexyl]-3,5-dimethoxyphenol;hydrochloride
CID 171263081
3-[(1S,2R)-1-amino-2-hydroxypentyl]phenol;hydrochloride
CID 171162121
(1S,2R)-1-amino-1-(3-iodophenyl)hexan-2-ol;hydrochloride
CID 171269945
4-[(1R,2S)-1-amino-2-hydroxypentyl]-2,6-dimethylphenol;hydrochloride
CID 171262455
(1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]hexan-2-ol;hydrochloride
CID 171263136

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol;hydrochloride?
The IUPAC name of 5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol;hydrochloride (CID 171266833) is 5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol;hydrochloride.
What is the SMILES notation for 5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol;hydrochloride?
The canonical SMILES for 5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol;hydrochloride is CCCC[C@@H](O)[C@@H](N)c1cc(O)cc(O)c1.Cl.
What is the InChIKey of 5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol;hydrochloride?
The InChIKey is AEZAADFWSWIXDI-LYCTWNKOSA-N. The full InChI is InChI=1S/C12H19NO3.ClH/c1-2-3-4-11(16)12(13)8-5-9(14)7-10(15)6-8;/h5-7,11-12,14-16H,2-4,13H2,1H3;1H/t11-,12+;/m1./s1.
What are the key properties of 5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol;hydrochloride?
5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol;hydrochloride has a molecular weight of 261.75 g/mol, XLogP of 2.07, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol;hydrochloride is sourced from PubChem (CID 171266833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).