1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)ethanamine

C19H20BrNO4 — CID 71891085

IUPAC1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)ethanamine
SMILESCC(NCc1cccc2c1OCCO2)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C19H20BrNO4/c1-12(14-9-17-18(10-15(14)20)24-6-5-23-17)21-11-13-3-2-4-16-19(13)25-8-7-22-16/h2-4,9-10,12,21H,5-8,11H2,1H3
InChIKeyCLDNDKJMQBKDIQ-UHFFFAOYSA-N
MW406.28 g/mol
LogP3.84
Rot. Bonds4

About 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)ethanamine

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)ethanamine (PubChem CID 71891085) has the molecular formula C19H20BrNO4 and a molecular weight of 406.28 g/mol. Its IUPAC name is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)ethanamine
PubChem CID71891085
Molecular FormulaC19H20BrNO4
Molecular Weight406.28 g/mol
Exact Mass405.06
IUPAC Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)ethanamine
SMILESCC(NCc1cccc2c1OCCO2)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C19H20BrNO4/c1-12(14-9-17-18(10-15(14)20)24-6-5-23-17)21-11-13-3-2-4-16-19(13)25-8-7-22-16/h2-4,9-10,12,21H,5-8,11H2,1H3
InChIKeyCLDNDKJMQBKDIQ-UHFFFAOYSA-N
XLogP3.84
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)ethanamine?
The IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)ethanamine (CID 71891085) is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)ethanamine.
What is the SMILES notation for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)ethanamine?
The canonical SMILES for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)ethanamine is CC(NCc1cccc2c1OCCO2)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)ethanamine?
The InChIKey is CLDNDKJMQBKDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO4/c1-12(14-9-17-18(10-15(14)20)24-6-5-23-17)21-11-13-3-2-4-16-19(13)25-8-7-22-16/h2-4,9-10,12,21H,5-8,11H2,1H3.
What are the key properties of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)ethanamine?
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)ethanamine has a molecular weight of 406.28 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)ethanamine is sourced from PubChem (CID 71891085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).