1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethyl-N-methylbutan-1-amine

C15H22BrNO2 — CID 43486257

IUPAC1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethyl-N-methylbutan-1-amine
SMILESCCC(CC)C(NC)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C15H22BrNO2/c1-4-10(5-2)15(17-3)11-8-13-14(9-12(11)16)19-7-6-18-13/h8-10,15,17H,4-7H2,1-3H3
InChIKeyRFYFYELWALTKDH-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.92
Rot. Bonds5

About 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethyl-N-methylbutan-1-amine

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethyl-N-methylbutan-1-amine (PubChem CID 43486257) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethyl-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethyl-N-methylbutan-1-amine
PubChem CID43486257
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethyl-N-methylbutan-1-amine
SMILESCCC(CC)C(NC)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C15H22BrNO2/c1-4-10(5-2)15(17-3)11-8-13-14(9-12(11)16)19-7-6-18-13/h8-10,15,17H,4-7H2,1-3H3
InChIKeyRFYFYELWALTKDH-UHFFFAOYSA-N
XLogP3.92
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethyl-N-methylbutan-1-amine?
The IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethyl-N-methylbutan-1-amine (CID 43486257) is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethyl-N-methylbutan-1-amine.
What is the SMILES notation for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethyl-N-methylbutan-1-amine?
The canonical SMILES for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethyl-N-methylbutan-1-amine is CCC(CC)C(NC)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethyl-N-methylbutan-1-amine?
The InChIKey is RFYFYELWALTKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-4-10(5-2)15(17-3)11-8-13-14(9-12(11)16)19-7-6-18-13/h8-10,15,17H,4-7H2,1-3H3.
What are the key properties of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethyl-N-methylbutan-1-amine?
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethyl-N-methylbutan-1-amine has a molecular weight of 328.25 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethyl-N-methylbutan-1-amine is sourced from PubChem (CID 43486257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).