2-[(1R)-1-amino-2-hydroxypropyl]benzene-1,3,5-triol

C9H13NO4 — CID 130605710

IUPAC2-[(1R)-1-amino-2-hydroxypropyl]benzene-1,3,5-triol
SMILESCC(O)[C@H](N)c1c(O)cc(O)cc1O
InChIInChI=1S/C9H13NO4/c1-4(11)9(10)8-6(13)2-5(12)3-7(8)14/h2-4,9,11-14H,10H2,1H3/t4?,9-/m0/s1
InChIKeyGFGNVKRRLFSAFE-UCBSKDFCSA-N
MW199.21 g/mol
LogP0.18
Rot. Bonds2

About 2-[(1R)-1-amino-2-hydroxypropyl]benzene-1,3,5-triol

2-[(1R)-1-amino-2-hydroxypropyl]benzene-1,3,5-triol (PubChem CID 130605710) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-[(1R)-1-amino-2-hydroxypropyl]benzene-1,3,5-triol.

Molecular Properties

Compound Name2-[(1R)-1-amino-2-hydroxypropyl]benzene-1,3,5-triol
PubChem CID130605710
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name2-[(1R)-1-amino-2-hydroxypropyl]benzene-1,3,5-triol
SMILESCC(O)[C@H](N)c1c(O)cc(O)cc1O
InChIInChI=1S/C9H13NO4/c1-4(11)9(10)8-6(13)2-5(12)3-7(8)14/h2-4,9,11-14H,10H2,1H3/t4?,9-/m0/s1
InChIKeyGFGNVKRRLFSAFE-UCBSKDFCSA-N
XLogP0.18
TPSA106.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol
CID 171272056
2-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3,5-triol;hydrochloride
CID 171272057
2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3,5-triol
CID 171266400
2-[(1S,2R)-1-amino-2-hydroxypropyl]-3,5-dichlorophenol
CID 131173726
2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,3,5-triol
CID 171272047
2-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,4-diol
CID 130731355
2-[(1S)-1-amino-2-hydroxypropyl]-3-fluorophenol
CID 130739566
(1R,2S)-1-amino-1-(2,3,5,6-tetrafluorophenyl)propan-2-ol
CID 131565436
4-[(1S,2R)-2-amino-1-hydroxypropyl]-3,5-dimethylphenol
CID 131076622
3-[(1R,2S)-1-amino-2-hydroxypropyl]-2,4,6-tribromophenol
CID 131435618
2-[(1R,2R)-1-amino-2-hydroxypropyl]-4,5-dimethylphenol
CID 130749871
4-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,2-diol
CID 55295292

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-2-hydroxypropyl]benzene-1,3,5-triol?
The IUPAC name of 2-[(1R)-1-amino-2-hydroxypropyl]benzene-1,3,5-triol (CID 130605710) is 2-[(1R)-1-amino-2-hydroxypropyl]benzene-1,3,5-triol.
What is the SMILES notation for 2-[(1R)-1-amino-2-hydroxypropyl]benzene-1,3,5-triol?
The canonical SMILES for 2-[(1R)-1-amino-2-hydroxypropyl]benzene-1,3,5-triol is CC(O)[C@H](N)c1c(O)cc(O)cc1O.
What is the InChIKey of 2-[(1R)-1-amino-2-hydroxypropyl]benzene-1,3,5-triol?
The InChIKey is GFGNVKRRLFSAFE-UCBSKDFCSA-N. The full InChI is InChI=1S/C9H13NO4/c1-4(11)9(10)8-6(13)2-5(12)3-7(8)14/h2-4,9,11-14H,10H2,1H3/t4?,9-/m0/s1.
What are the key properties of 2-[(1R)-1-amino-2-hydroxypropyl]benzene-1,3,5-triol?
2-[(1R)-1-amino-2-hydroxypropyl]benzene-1,3,5-triol has a molecular weight of 199.21 g/mol, XLogP of 0.18, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-2-hydroxypropyl]benzene-1,3,5-triol is sourced from PubChem (CID 130605710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).