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

C12H17NO3 — CID 117319972

IUPAC1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanamine
SMILESCOCc1cc2c(cc1C(C)N)OCCO2
InChIInChI=1S/C12H17NO3/c1-8(13)10-6-12-11(15-3-4-16-12)5-9(10)7-14-2/h5-6,8H,3-4,7,13H2,1-2H3
InChIKeyCMVQCZWMJIBXBE-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.62
Rot. Bonds3

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

1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanamine (PubChem CID 117319972) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanamine.

Molecular Properties

Compound Name1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanamine
PubChem CID117319972
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanamine
SMILESCOCc1cc2c(cc1C(C)N)OCCO2
InChIInChI=1S/C12H17NO3/c1-8(13)10-6-12-11(15-3-4-16-12)5-9(10)7-14-2/h5-6,8H,3-4,7,13H2,1-2H3
InChIKeyCMVQCZWMJIBXBE-UHFFFAOYSA-N
XLogP1.62
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.62
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]ethanamine?
The IUPAC name of 1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanamine (CID 117319972) is 1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanamine.
What is the SMILES notation for 1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanamine?
The canonical SMILES for 1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanamine is COCc1cc2c(cc1C(C)N)OCCO2.
What is the InChIKey of 1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanamine?
The InChIKey is CMVQCZWMJIBXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8(13)10-6-12-11(15-3-4-16-12)5-9(10)7-14-2/h5-6,8H,3-4,7,13H2,1-2H3.
What are the key properties of 1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanamine?
1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanamine has a molecular weight of 223.27 g/mol, XLogP of 1.62, 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]ethanamine is sourced from PubChem (CID 117319972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).