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

C9H13NO3 — CID 130731355

IUPAC2-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,4-diol
SMILESC[C@H](O)[C@H](N)c1cc(O)ccc1O
InChIInChI=1S/C9H13NO3/c1-5(11)9(10)7-4-6(12)2-3-8(7)13/h2-5,9,11-13H,10H2,1H3/t5-,9-/m0/s1
InChIKeyOPTUYGGYKKLELX-CDUCUWFYSA-N
MW183.21 g/mol
LogP0.48
Rot. Bonds2

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

2-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,4-diol (PubChem CID 130731355) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,4-diol
PubChem CID130731355
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name2-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,4-diol
SMILESC[C@H](O)[C@H](N)c1cc(O)ccc1O
InChIInChI=1S/C9H13NO3/c1-5(11)9(10)7-4-6(12)2-3-8(7)13/h2-5,9,11-13H,10H2,1H3/t5-,9-/m0/s1
InChIKeyOPTUYGGYKKLELX-CDUCUWFYSA-N
XLogP0.48
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.48
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-[(1S)-1-amino-2-methylpropyl]benzene-1,4-diol
CID 55253395
3-[(1S)-1-amino-2-hydroxypropyl]-4-methylphenol
CID 131037954
2-[(1S,2S)-1-amino-2-hydroxypropyl]-4-methylphenol
CID 55293346
4-amino-3-[(1S)-1-amino-2-hydroxypropyl]phenol
CID 130658898
2-[(1R,2S)-1-amino-2-hydroxybutyl]benzene-1,4-diol
CID 131036322
4-[(1S,2R)-1-amino-2-hydroxypropyl]-3-methylphenol
CID 130650619
3-[(1S)-1-amino-2-hydroxypropyl]-4-ethylphenol
CID 131128646
2-[(1S,2S)-1-amino-2-hydroxypropyl]-4-methoxyphenol
CID 130691846
3-[(1S,2S)-1-amino-2-hydroxypropyl]-4-methoxyphenol
CID 131000809
2-[(1S)-1-amino-2,2-difluoroethyl]benzene-1,4-diol;hydrochloride
CID 171246703
4-[(1R,2S)-1-amino-2-hydroxypropyl]-3-fluorophenol
CID 55270468
2-[(1R,2S)-1-amino-2-hydroxypropyl]phenol
CID 55292695

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,4-diol?
The IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,4-diol (CID 130731355) is 2-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,4-diol.
What is the SMILES notation for 2-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,4-diol?
The canonical SMILES for 2-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,4-diol is C[C@H](O)[C@H](N)c1cc(O)ccc1O.
What is the InChIKey of 2-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,4-diol?
The InChIKey is OPTUYGGYKKLELX-CDUCUWFYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-5(11)9(10)7-4-6(12)2-3-8(7)13/h2-5,9,11-13H,10H2,1H3/t5-,9-/m0/s1.
What are the key properties of 2-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,4-diol?
2-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,4-diol has a molecular weight of 183.21 g/mol, XLogP of 0.48, 2 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-hydroxypropyl]benzene-1,4-diol is sourced from PubChem (CID 130731355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).