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

C12H19NO3 — CID 171261146

IUPAC5-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,3-diol
SMILESCCCC[C@H](O)[C@H](N)c1cc(O)cc(O)c1
InChIInChI=1S/C12H19NO3/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/t11-,12+/m0/s1
InChIKeyGMMCXIOENJEFIS-NWDGAFQWSA-N
MW225.29 g/mol
LogP1.65
Rot. Bonds5

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

5-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,3-diol (PubChem CID 171261146) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 5-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,3-diol
PubChem CID171261146
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name5-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,3-diol
SMILESCCCC[C@H](O)[C@H](N)c1cc(O)cc(O)c1
InChIInChI=1S/C12H19NO3/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/t11-,12+/m0/s1
InChIKeyGMMCXIOENJEFIS-NWDGAFQWSA-N
XLogP1.65
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.65
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
CID 171266832
5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol;hydrochloride
CID 171266833
5-[(1S,2R)-1-amino-2-hydroxypentyl]benzene-1,3-diol;hydrochloride
CID 171266831
5-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3-diol
CID 171261148
5-[(1R,2S)-1-amino-2-hydroxybutyl]benzene-1,3-diol;hydrochloride
CID 171261128
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
5-(1-bromopentyl)benzene-1,3-diol
CID 54428742
(1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]hexan-2-ol
CID 171263135
(1S,2R)-1-amino-1-(3-iodophenyl)hexan-2-ol;hydrochloride
CID 171269945
2-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,4-diol
CID 171261389

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,3-diol?
The IUPAC name of 5-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,3-diol (CID 171261146) is 5-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,3-diol.
What is the SMILES notation for 5-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,3-diol?
The canonical SMILES for 5-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,3-diol is CCCC[C@H](O)[C@H](N)c1cc(O)cc(O)c1.
What is the InChIKey of 5-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,3-diol?
The InChIKey is GMMCXIOENJEFIS-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H19NO3/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/t11-,12+/m0/s1.
What are the key properties of 5-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,3-diol?
5-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,3-diol has a molecular weight of 225.29 g/mol, XLogP of 1.65, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,3-diol is sourced from PubChem (CID 171261146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).