2-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,4-diol

C12H19NO3 — CID 171261389

IUPAC2-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,4-diol
SMILESCCCC[C@H](O)[C@H](N)c1cc(O)ccc1O
InChIInChI=1S/C12H19NO3/c1-2-3-4-11(16)12(13)9-7-8(14)5-6-10(9)15/h5-7,11-12,14-16H,2-4,13H2,1H3/t11-,12+/m0/s1
InChIKeyJMHZDYUEKLCEKO-NWDGAFQWSA-N
MW225.29 g/mol
LogP1.65
Rot. Bonds5

About 2-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,4-diol

2-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,4-diol (PubChem CID 171261389) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,4-diol
PubChem CID171261389
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name2-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,4-diol
SMILESCCCC[C@H](O)[C@H](N)c1cc(O)ccc1O
InChIInChI=1S/C12H19NO3/c1-2-3-4-11(16)12(13)9-7-8(14)5-6-10(9)15/h5-7,11-12,14-16H,2-4,13H2,1H3/t11-,12+/m0/s1
InChIKeyJMHZDYUEKLCEKO-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-[(1R,2S)-1-amino-2-hydroxybutyl]benzene-1,4-diol
CID 131036322
2-[(1R,2S)-1-amino-2-hydroxyhexyl]-4-nitrophenol;hydrochloride
CID 171260782
2-[(1S,2R)-1-amino-2-hydroxyhexyl]-5-bromophenol;hydrochloride
CID 171268073
2-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,4-diol
CID 130731355
2-[(1S,2R)-1-amino-2-hydroxypentyl]-4-methoxyphenol
CID 171267548
2-[(1S)-1-amino-2-methylpropyl]benzene-1,4-diol
CID 55253395
4-[(1S,2R)-1-amino-2-hydroxyhexyl]-2-chlorophenol;hydrochloride
CID 171267478
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
3-[(1S)-1-aminopentyl]-4-bromophenol
CID 171223086
2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,4-diol;hydrochloride
CID 171261394
2-[1-(2,5-dihydroxyphenyl)butyl]benzene-1,4-diol
CID 23019019

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,4-diol?
The IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,4-diol (CID 171261389) is 2-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,4-diol.
What is the SMILES notation for 2-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,4-diol?
The canonical SMILES for 2-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,4-diol is CCCC[C@H](O)[C@H](N)c1cc(O)ccc1O.
What is the InChIKey of 2-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,4-diol?
The InChIKey is JMHZDYUEKLCEKO-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-3-4-11(16)12(13)9-7-8(14)5-6-10(9)15/h5-7,11-12,14-16H,2-4,13H2,1H3/t11-,12+/m0/s1.
What are the key properties of 2-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,4-diol?
2-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,4-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 2-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,4-diol is sourced from PubChem (CID 171261389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).