1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclobutan-1-amine

C14H19NO3 — CID 117376201

IUPAC1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclobutan-1-amine
SMILESCOCc1cc2c(cc1C1(N)CCC1)OCCO2
InChIInChI=1S/C14H19NO3/c1-16-9-10-7-12-13(18-6-5-17-12)8-11(10)14(15)3-2-4-14/h7-8H,2-6,9,15H2,1H3
InChIKeyDBWALLUUVTXBOO-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.94
Rot. Bonds3

About 1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclobutan-1-amine

1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclobutan-1-amine (PubChem CID 117376201) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclobutan-1-amine
PubChem CID117376201
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclobutan-1-amine
SMILESCOCc1cc2c(cc1C1(N)CCC1)OCCO2
InChIInChI=1S/C14H19NO3/c1-16-9-10-7-12-13(18-6-5-17-12)8-11(10)14(15)3-2-4-14/h7-8H,2-6,9,15H2,1H3
InChIKeyDBWALLUUVTXBOO-UHFFFAOYSA-N
XLogP1.94
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclobutan-1-amine?
The IUPAC name of 1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclobutan-1-amine (CID 117376201) is 1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclobutan-1-amine.
What is the SMILES notation for 1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclobutan-1-amine?
The canonical SMILES for 1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclobutan-1-amine is COCc1cc2c(cc1C1(N)CCC1)OCCO2.
What is the InChIKey of 1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclobutan-1-amine?
The InChIKey is DBWALLUUVTXBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-16-9-10-7-12-13(18-6-5-17-12)8-11(10)14(15)3-2-4-14/h7-8H,2-6,9,15H2,1H3.
What are the key properties of 1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclobutan-1-amine?
1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclobutan-1-amine has a molecular weight of 249.31 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclobutan-1-amine is sourced from PubChem (CID 117376201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).