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

C11H18ClNO3 — CID 171266831

IUPAC5-[(1S,2R)-1-amino-2-hydroxypentyl]benzene-1,3-diol;hydrochloride
SMILESCCC[C@@H](O)[C@@H](N)c1cc(O)cc(O)c1.Cl
InChIInChI=1S/C11H17NO3.ClH/c1-2-3-10(15)11(12)7-4-8(13)6-9(14)5-7;/h4-6,10-11,13-15H,2-3,12H2,1H3;1H/t10-,11+;/m1./s1
InChIKeyPQOIQCSHUZJBDX-DHXVBOOMSA-N
MW247.72 g/mol
LogP1.68
Rot. Bonds4

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

5-[(1S,2R)-1-amino-2-hydroxypentyl]benzene-1,3-diol;hydrochloride (PubChem CID 171266831) has the molecular formula C11H18ClNO3 and a molecular weight of 247.72 g/mol. Its IUPAC name is 5-[(1S,2R)-1-amino-2-hydroxypentyl]benzene-1,3-diol;hydrochloride.

Molecular Properties

Compound Name5-[(1S,2R)-1-amino-2-hydroxypentyl]benzene-1,3-diol;hydrochloride
PubChem CID171266831
Molecular FormulaC11H18ClNO3
Molecular Weight247.72 g/mol
Exact Mass247.10
IUPAC Name5-[(1S,2R)-1-amino-2-hydroxypentyl]benzene-1,3-diol;hydrochloride
SMILESCCC[C@@H](O)[C@@H](N)c1cc(O)cc(O)c1.Cl
InChIInChI=1S/C11H17NO3.ClH/c1-2-3-10(15)11(12)7-4-8(13)6-9(14)5-7;/h4-6,10-11,13-15H,2-3,12H2,1H3;1H/t10-,11+;/m1./s1
InChIKeyPQOIQCSHUZJBDX-DHXVBOOMSA-N
XLogP1.68
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol;hydrochloride
CID 171266833
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-[(1R,2S)-1-amino-2-hydroxybutyl]benzene-1,3-diol;hydrochloride
CID 171261128
3-[(1S,2R)-1-amino-2-hydroxypentyl]phenol;hydrochloride
CID 171162121
4-[(1R,2S)-1-amino-2-hydroxypentyl]-2,6-dimethylphenol;hydrochloride
CID 171262455
5-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3-diol
CID 171261148
(1R,2S)-1-amino-1-(3,5-dichlorophenyl)pentan-2-ol;hydrochloride
CID 171160232
4-[(1S,2R)-1-amino-2-hydroxypentyl]phenol
CID 171162104
(1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)pentan-2-ol;hydrochloride
CID 171160851
5-[(1S)-1-aminobutyl]benzene-1,3-diol;hydrochloride
CID 171219418
6-[(1R,2S)-1-amino-2-hydroxypentyl]naphthalen-2-ol;hydrochloride
CID 171261493

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2R)-1-amino-2-hydroxypentyl]benzene-1,3-diol;hydrochloride?
The IUPAC name of 5-[(1S,2R)-1-amino-2-hydroxypentyl]benzene-1,3-diol;hydrochloride (CID 171266831) is 5-[(1S,2R)-1-amino-2-hydroxypentyl]benzene-1,3-diol;hydrochloride.
What is the SMILES notation for 5-[(1S,2R)-1-amino-2-hydroxypentyl]benzene-1,3-diol;hydrochloride?
The canonical SMILES for 5-[(1S,2R)-1-amino-2-hydroxypentyl]benzene-1,3-diol;hydrochloride is CCC[C@@H](O)[C@@H](N)c1cc(O)cc(O)c1.Cl.
What is the InChIKey of 5-[(1S,2R)-1-amino-2-hydroxypentyl]benzene-1,3-diol;hydrochloride?
The InChIKey is PQOIQCSHUZJBDX-DHXVBOOMSA-N. The full InChI is InChI=1S/C11H17NO3.ClH/c1-2-3-10(15)11(12)7-4-8(13)6-9(14)5-7;/h4-6,10-11,13-15H,2-3,12H2,1H3;1H/t10-,11+;/m1./s1.
What are the key properties of 5-[(1S,2R)-1-amino-2-hydroxypentyl]benzene-1,3-diol;hydrochloride?
5-[(1S,2R)-1-amino-2-hydroxypentyl]benzene-1,3-diol;hydrochloride has a molecular weight of 247.72 g/mol, XLogP of 1.68, 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-hydroxypentyl]benzene-1,3-diol;hydrochloride is sourced from PubChem (CID 171266831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).