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

C12H20ClNO3 — CID 171266829

IUPAC5-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3-diol;hydrochloride
SMILESCCC(C)[C@@H](O)[C@@H](N)c1cc(O)cc(O)c1.Cl
InChIInChI=1S/C12H19NO3.ClH/c1-3-7(2)12(16)11(13)8-4-9(14)6-10(15)5-8;/h4-7,11-12,14-16H,3,13H2,1-2H3;1H/t7?,11-,12+;/m0./s1
InChIKeyYJIWWXLBKGXVJT-YIOCAYAFSA-N
MW261.75 g/mol
LogP1.93
Rot. Bonds4

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

5-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3-diol;hydrochloride (PubChem CID 171266829) has the molecular formula C12H20ClNO3 and a molecular weight of 261.75 g/mol. Its IUPAC name is 5-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3-diol;hydrochloride.

Molecular Properties

Compound Name5-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3-diol;hydrochloride
PubChem CID171266829
Molecular FormulaC12H20ClNO3
Molecular Weight261.75 g/mol
Exact Mass261.11
IUPAC Name5-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3-diol;hydrochloride
SMILESCCC(C)[C@@H](O)[C@@H](N)c1cc(O)cc(O)c1.Cl
InChIInChI=1S/C12H19NO3.ClH/c1-3-7(2)12(16)11(13)8-4-9(14)6-10(15)5-8;/h4-7,11-12,14-16H,3,13H2,1-2H3;1H/t7?,11-,12+;/m0./s1
InChIKeyYJIWWXLBKGXVJT-YIOCAYAFSA-N
XLogP1.93
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(1R,2S)-1-amino-2-hydroxybutyl]benzene-1,3-diol;hydrochloride
CID 171261128
2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol;hydrochloride
CID 171272057
4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-2,6-dimethylphenol
CID 171268127
2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol
CID 171272056
4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3,5-dimethoxyphenol;hydrochloride
CID 171268752
5-[(1S,2R)-1-amino-2-hydroxypentyl]benzene-1,3-diol;hydrochloride
CID 171266831
5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol;hydrochloride
CID 171266833
(1R,2S)-1-amino-1-(3,4-dibromophenyl)-3-methylpentan-2-ol
CID 171265799
(1S,2R)-1-amino-1-(3-chloro-5-fluorophenyl)-3-methylpentan-2-ol
CID 171268040
5-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,3-diol
CID 171261146
5-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3-diol
CID 171261148
5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol
CID 171266832

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3-diol;hydrochloride?
The IUPAC name of 5-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3-diol;hydrochloride (CID 171266829) is 5-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3-diol;hydrochloride.
What is the SMILES notation for 5-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3-diol;hydrochloride?
The canonical SMILES for 5-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3-diol;hydrochloride is CCC(C)[C@@H](O)[C@@H](N)c1cc(O)cc(O)c1.Cl.
What is the InChIKey of 5-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3-diol;hydrochloride?
The InChIKey is YJIWWXLBKGXVJT-YIOCAYAFSA-N. The full InChI is InChI=1S/C12H19NO3.ClH/c1-3-7(2)12(16)11(13)8-4-9(14)6-10(15)5-8;/h4-7,11-12,14-16H,3,13H2,1-2H3;1H/t7?,11-,12+;/m0./s1.
What are the key properties of 5-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3-diol;hydrochloride?
5-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3-diol;hydrochloride has a molecular weight of 261.75 g/mol, XLogP of 1.93, 4 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-hydroxy-3-methylpentyl]benzene-1,3-diol;hydrochloride is sourced from PubChem (CID 171266829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).