[(3S)-6-amino-2,3-dihydro-1,4-benzodioxin-3-yl]methanol

C9H11NO3 — CID 131182312

IUPAC[(3S)-6-amino-2,3-dihydro-1,4-benzodioxin-3-yl]methanol
SMILESNc1ccc2c(c1)O[C@@H](CO)CO2
InChIInChI=1S/C9H11NO3/c10-6-1-2-8-9(3-6)13-7(4-11)5-12-8/h1-3,7,11H,4-5,10H2/t7-/m0/s1
InChIKeyWESGTRBLNOIOAT-ZETCQYMHSA-N
MW181.19 g/mol
LogP0.40
Rot. Bonds1

About [(3S)-6-amino-2,3-dihydro-1,4-benzodioxin-3-yl]methanol

[(3S)-6-amino-2,3-dihydro-1,4-benzodioxin-3-yl]methanol (PubChem CID 131182312) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is [(3S)-6-amino-2,3-dihydro-1,4-benzodioxin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-6-amino-2,3-dihydro-1,4-benzodioxin-3-yl]methanol
PubChem CID131182312
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name[(3S)-6-amino-2,3-dihydro-1,4-benzodioxin-3-yl]methanol
SMILESNc1ccc2c(c1)O[C@@H](CO)CO2
InChIInChI=1S/C9H11NO3/c10-6-1-2-8-9(3-6)13-7(4-11)5-12-8/h1-3,7,11H,4-5,10H2/t7-/m0/s1
InChIKeyWESGTRBLNOIOAT-ZETCQYMHSA-N
XLogP0.40
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[(2S)-6-hydrazinyl-2,3-dihydro-1,4-benzodioxin-2-yl]methanol
CID 89334694
(3R)-7-amino-3,4-dihydro-2H-1,5-benzodioxepin-3-ol
CID 129451298
[(3S)-7-amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanol
CID 59020655
3-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-ol;hydrochloride
CID 18923890
(6-amino-3,4-dihydro-2H-chromen-3-yl)methanol
CID 105438030
3-(hydroxymethyl)-2,3-dihydropyrano[3,2-g][1,4]benzodioxin-7-one
CID 22664924
[(3R)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 54112466
[(3S)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 54112467
[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine;sulfane
CID 159919789
[(2R)-2,3-dihydrobenzo[h][1,4]benzodioxin-2-yl]methanol
CID 102377836
2,3-dihydrobenzo[h][1,4]benzodioxin-2-ylmethanol
CID 13157038
[(3S)-3-(aminomethyl)-6-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanol
CID 67855456

Frequently Asked Questions

What is the IUPAC name of [(3S)-6-amino-2,3-dihydro-1,4-benzodioxin-3-yl]methanol?
The IUPAC name of [(3S)-6-amino-2,3-dihydro-1,4-benzodioxin-3-yl]methanol (CID 131182312) is [(3S)-6-amino-2,3-dihydro-1,4-benzodioxin-3-yl]methanol.
What is the SMILES notation for [(3S)-6-amino-2,3-dihydro-1,4-benzodioxin-3-yl]methanol?
The canonical SMILES for [(3S)-6-amino-2,3-dihydro-1,4-benzodioxin-3-yl]methanol is Nc1ccc2c(c1)O[C@@H](CO)CO2.
What is the InChIKey of [(3S)-6-amino-2,3-dihydro-1,4-benzodioxin-3-yl]methanol?
The InChIKey is WESGTRBLNOIOAT-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H11NO3/c10-6-1-2-8-9(3-6)13-7(4-11)5-12-8/h1-3,7,11H,4-5,10H2/t7-/m0/s1.
What are the key properties of [(3S)-6-amino-2,3-dihydro-1,4-benzodioxin-3-yl]methanol?
[(3S)-6-amino-2,3-dihydro-1,4-benzodioxin-3-yl]methanol has a molecular weight of 181.19 g/mol, XLogP of 0.40, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-amino-2,3-dihydro-1,4-benzodioxin-3-yl]methanol is sourced from PubChem (CID 131182312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).