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

C9H13NO3 — CID 130806183

IUPAC2-[(1S,2R)-2-amino-1-hydroxypropyl]benzene-1,3-diol
SMILESC[C@@H](N)[C@@H](O)c1c(O)cccc1O
InChIInChI=1S/C9H13NO3/c1-5(10)9(13)8-6(11)3-2-4-7(8)12/h2-5,9,11-13H,10H2,1H3/t5-,9-/m1/s1
InChIKeyNQMJAOCBKJTYLO-MLUIRONXSA-N
MW183.21 g/mol
LogP0.48
Rot. Bonds2

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

2-[(1S,2R)-2-amino-1-hydroxypropyl]benzene-1,3-diol (PubChem CID 130806183) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-[(1S,2R)-2-amino-1-hydroxypropyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[(1S,2R)-2-amino-1-hydroxypropyl]benzene-1,3-diol
PubChem CID130806183
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name2-[(1S,2R)-2-amino-1-hydroxypropyl]benzene-1,3-diol
SMILESC[C@@H](N)[C@@H](O)c1c(O)cccc1O
InChIInChI=1S/C9H13NO3/c1-5(10)9(13)8-6(11)3-2-4-7(8)12/h2-5,9,11-13H,10H2,1H3/t5-,9-/m1/s1
InChIKeyNQMJAOCBKJTYLO-MLUIRONXSA-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

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Related Compounds

(1R,2S)-2-amino-1-(2,6-difluorophenyl)propan-1-ol
CID 28743561
2-[(1S)-1-amino-2-hydroxypropyl]-3-fluorophenol
CID 130739566
3-(2-amino-1-hydroxypropyl)-2,4-difluorophenol
CID 84777095
2-(2-amino-1-hydroxypropyl)-3-chloro-4-methoxyphenol
CID 84795067
3-[(1S)-2-amino-1-hydroxypropyl]phenol
CID 70582339
3-[(2S)-2-amino-1-hydroxypropyl]phenol
CID 102328188
3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol;benzene
CID 70466970
(1S,2R)-2-amino-1-phenylpropan-1-ol
CID 26934
4-[(1S,2R)-2-amino-1-hydroxypropyl]-3,5-dimethylphenol
CID 131076622
2-amino-1-(2-hydroxy-6-methylphenyl)butane-1,4-diol
CID 112717400
2-amino-1-(2-chloro-6-methoxyphenyl)propan-1-ol
CID 84681417
2-amino-1-[2-(difluoromethyl)-6-methoxyphenyl]propan-1-ol
CID 84694392

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-2-amino-1-hydroxypropyl]benzene-1,3-diol?
The IUPAC name of 2-[(1S,2R)-2-amino-1-hydroxypropyl]benzene-1,3-diol (CID 130806183) is 2-[(1S,2R)-2-amino-1-hydroxypropyl]benzene-1,3-diol.
What is the SMILES notation for 2-[(1S,2R)-2-amino-1-hydroxypropyl]benzene-1,3-diol?
The canonical SMILES for 2-[(1S,2R)-2-amino-1-hydroxypropyl]benzene-1,3-diol is C[C@@H](N)[C@@H](O)c1c(O)cccc1O.
What is the InChIKey of 2-[(1S,2R)-2-amino-1-hydroxypropyl]benzene-1,3-diol?
The InChIKey is NQMJAOCBKJTYLO-MLUIRONXSA-N. The full InChI is InChI=1S/C9H13NO3/c1-5(10)9(13)8-6(11)3-2-4-7(8)12/h2-5,9,11-13H,10H2,1H3/t5-,9-/m1/s1.
What are the key properties of 2-[(1S,2R)-2-amino-1-hydroxypropyl]benzene-1,3-diol?
2-[(1S,2R)-2-amino-1-hydroxypropyl]benzene-1,3-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-[(1S,2R)-2-amino-1-hydroxypropyl]benzene-1,3-diol is sourced from PubChem (CID 130806183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).