2-[(2S)-2-amino-1-hydroxypropan-2-yl]benzene-1,4-diol

C9H13NO3 — CID 130682329

IUPAC2-[(2S)-2-amino-1-hydroxypropan-2-yl]benzene-1,4-diol
SMILESC[C@@](N)(CO)c1cc(O)ccc1O
InChIInChI=1S/C9H13NO3/c1-9(10,5-11)7-4-6(12)2-3-8(7)13/h2-4,11-13H,5,10H2,1H3/t9-/m1/s1
InChIKeyARDLTZISMXGBDP-SECBINFHSA-N
MW183.21 g/mol
LogP0.26
Rot. Bonds2

About 2-[(2S)-2-amino-1-hydroxypropan-2-yl]benzene-1,4-diol

2-[(2S)-2-amino-1-hydroxypropan-2-yl]benzene-1,4-diol (PubChem CID 130682329) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-[(2S)-2-amino-1-hydroxypropan-2-yl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[(2S)-2-amino-1-hydroxypropan-2-yl]benzene-1,4-diol
PubChem CID130682329
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name2-[(2S)-2-amino-1-hydroxypropan-2-yl]benzene-1,4-diol
SMILESC[C@@](N)(CO)c1cc(O)ccc1O
InChIInChI=1S/C9H13NO3/c1-9(10,5-11)7-4-6(12)2-3-8(7)13/h2-4,11-13H,5,10H2,1H3/t9-/m1/s1
InChIKeyARDLTZISMXGBDP-SECBINFHSA-N
XLogP0.26
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 ≤ 50.26
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-1-hydroxypropan-2-yl]benzene-1,4-diol?
The IUPAC name of 2-[(2S)-2-amino-1-hydroxypropan-2-yl]benzene-1,4-diol (CID 130682329) is 2-[(2S)-2-amino-1-hydroxypropan-2-yl]benzene-1,4-diol.
What is the SMILES notation for 2-[(2S)-2-amino-1-hydroxypropan-2-yl]benzene-1,4-diol?
The canonical SMILES for 2-[(2S)-2-amino-1-hydroxypropan-2-yl]benzene-1,4-diol is C[C@@](N)(CO)c1cc(O)ccc1O.
What is the InChIKey of 2-[(2S)-2-amino-1-hydroxypropan-2-yl]benzene-1,4-diol?
The InChIKey is ARDLTZISMXGBDP-SECBINFHSA-N. The full InChI is InChI=1S/C9H13NO3/c1-9(10,5-11)7-4-6(12)2-3-8(7)13/h2-4,11-13H,5,10H2,1H3/t9-/m1/s1.
What are the key properties of 2-[(2S)-2-amino-1-hydroxypropan-2-yl]benzene-1,4-diol?
2-[(2S)-2-amino-1-hydroxypropan-2-yl]benzene-1,4-diol has a molecular weight of 183.21 g/mol, XLogP of 0.26, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-1-hydroxypropan-2-yl]benzene-1,4-diol is sourced from PubChem (CID 130682329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).