3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]oxetane-3-carbonitrile

C14H16N2O3 — CID 116959237

IUPAC3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]oxetane-3-carbonitrile
SMILESCNC(c1ccc2c(c1)OCCO2)C1(C#N)COC1
InChIInChI=1S/C14H16N2O3/c1-16-13(14(7-15)8-17-9-14)10-2-3-11-12(6-10)19-5-4-18-11/h2-3,6,13,16H,4-5,8-9H2,1H3
InChIKeyASUFWIZSTODUBQ-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.26
Rot. Bonds3

About 3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]oxetane-3-carbonitrile

3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]oxetane-3-carbonitrile (PubChem CID 116959237) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]oxetane-3-carbonitrile
PubChem CID116959237
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]oxetane-3-carbonitrile
SMILESCNC(c1ccc2c(c1)OCCO2)C1(C#N)COC1
InChIInChI=1S/C14H16N2O3/c1-16-13(14(7-15)8-17-9-14)10-2-3-11-12(6-10)19-5-4-18-11/h2-3,6,13,16H,4-5,8-9H2,1H3
InChIKeyASUFWIZSTODUBQ-UHFFFAOYSA-N
XLogP1.26
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]cyclobutane-1-carbonitrile
CID 116958640
1-[3,4-dihydro-2H-chromen-6-yl(methylamino)methyl]cyclobutane-1-carbonitrile
CID 116958684
3-[methylamino-(2-oxo-1,3-dihydroindol-5-yl)methyl]oxetane-3-carbonitrile
CID 116959261
3-[methylamino(pyridin-3-yl)methyl]oxetane-3-carbonitrile
CID 116959304
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
CID 95445608
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
CID 64813643
4-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]oxane-4-carbonitrile
CID 79125493
(2S)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetonitrile
CID 28700828
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-phenylmethanamine
CID 43481511
[3-(aminomethyl)oxetan-3-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 116944912
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylhexan-3-amine
CID 83050377

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]oxetane-3-carbonitrile (CID 116959237) is 3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]oxetane-3-carbonitrile is CNC(c1ccc2c(c1)OCCO2)C1(C#N)COC1.
What is the InChIKey of 3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]oxetane-3-carbonitrile?
The InChIKey is ASUFWIZSTODUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-16-13(14(7-15)8-17-9-14)10-2-3-11-12(6-10)19-5-4-18-11/h2-3,6,13,16H,4-5,8-9H2,1H3.
What are the key properties of 3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]oxetane-3-carbonitrile?
3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]oxetane-3-carbonitrile has a molecular weight of 260.29 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 116959237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).