[(3S)-3-(aminomethyl)-6-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanol

C11H15NO4 — CID 67855456

IUPAC[(3S)-3-(aminomethyl)-6-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanol
SMILESNC[C@H]1COc2cc(CO)c(CO)cc2O1
InChIInChI=1S/C11H15NO4/c12-3-9-6-15-10-1-7(4-13)8(5-14)2-11(10)16-9/h1-2,9,13-14H,3-6,12H2/t9-/m0/s1
InChIKeySFDCRNWZCUBMOP-VIFPVBQESA-N
MW225.24 g/mol
LogP-0.23
Rot. Bonds3

About [(3S)-3-(aminomethyl)-6-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanol

[(3S)-3-(aminomethyl)-6-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanol (PubChem CID 67855456) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is [(3S)-3-(aminomethyl)-6-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanol.

Molecular Properties

Compound Name[(3S)-3-(aminomethyl)-6-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanol
PubChem CID67855456
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name[(3S)-3-(aminomethyl)-6-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanol
SMILESNC[C@H]1COc2cc(CO)c(CO)cc2O1
InChIInChI=1S/C11H15NO4/c12-3-9-6-15-10-1-7(4-13)8(5-14)2-11(10)16-9/h1-2,9,13-14H,3-6,12H2/t9-/m0/s1
InChIKeySFDCRNWZCUBMOP-VIFPVBQESA-N
XLogP-0.23
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 82527392
3-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-ol;hydrochloride
CID 18923890
[(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
2,3-dihydro-1,4-benzodioxin-3-ylmethanamine
CID 15053
bis[2-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methanone;hydrobromide
CID 67035730
[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine;sulfane
CID 159919789
(6-chloro-3-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
CID 170357968
[(3S)-6-amino-2,3-dihydro-1,4-benzodioxin-3-yl]methanol
CID 131182312
3-(hydroxymethyl)-2,3-dihydropyrano[3,2-g][1,4]benzodioxin-7-one
CID 22664924
[(2S)-6-hydrazinyl-2,3-dihydro-1,4-benzodioxin-2-yl]methanol
CID 89334694
[(3R)-6-[(4-methoxyphenyl)methoxy]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 139348032

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(aminomethyl)-6-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanol?
The IUPAC name of [(3S)-3-(aminomethyl)-6-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanol (CID 67855456) is [(3S)-3-(aminomethyl)-6-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanol.
What is the SMILES notation for [(3S)-3-(aminomethyl)-6-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanol?
The canonical SMILES for [(3S)-3-(aminomethyl)-6-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanol is NC[C@H]1COc2cc(CO)c(CO)cc2O1.
What is the InChIKey of [(3S)-3-(aminomethyl)-6-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanol?
The InChIKey is SFDCRNWZCUBMOP-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15NO4/c12-3-9-6-15-10-1-7(4-13)8(5-14)2-11(10)16-9/h1-2,9,13-14H,3-6,12H2/t9-/m0/s1.
What are the key properties of [(3S)-3-(aminomethyl)-6-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanol?
[(3S)-3-(aminomethyl)-6-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanol has a molecular weight of 225.24 g/mol, XLogP of -0.23, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(aminomethyl)-6-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanol is sourced from PubChem (CID 67855456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).