N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine

C14H15BrN2O2S — CID 63612175

About N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine

N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine (PubChem CID 63612175) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine.

Molecular Properties

• Compound Name: N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
• PubChem CID: 63612175
• Molecular Formula: C14H15BrN2O2S
• Molecular Weight: 355.26 g/mol
• Exact Mass: 354.00
• IUPAC Name: N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
• SMILES: CC(NCc1cc(Br)c2c(c1)OCCO2)c1nccs1
• InChI: InChI=1S/C14H15BrN2O2S/c1-9(14-16-2-5-20-14)17-8-10-6-11(15)13-12(7-10)18-3-4-19-13/h2,5-7,9,17H,3-4,8H2,1H3
• InChIKey: WZVWAULDLWXXMS-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 43.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.26
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine?

The IUPAC name of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine (CID 63612175) is N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine.

What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine?

The canonical SMILES for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine is CC(NCc1cc(Br)c2c(c1)OCCO2)c1nccs1.

What is the InChIKey of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine?

The InChIKey is WZVWAULDLWXXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c1-9(14-16-2-5-20-14)17-8-10-6-11(15)13-12(7-10)18-3-4-19-13/h2,5-7,9,17H,3-4,8H2,1H3.

What are the key properties of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine?

N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine has a molecular weight of 355.26 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine is sourced from PubChem (CID 63612175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).