(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

C15H22BrN2O3+ — CID 8913551

About (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (PubChem CID 8913551) has the molecular formula C15H22BrN2O3+ and a molecular weight of 358.26 g/mol. Its IUPAC name is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.

Molecular Properties

• Compound Name: (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
• PubChem CID: 8913551
• Molecular Formula: C15H22BrN2O3+
• Molecular Weight: 358.26 g/mol
• Exact Mass: 357.08
• IUPAC Name: (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
• SMILES: CC(C)NC(=O)C[NH+](C)Cc1cc2c(cc1Br)OCCO2
• InChI: InChI=1S/C15H21BrN2O3/c1-10(2)17-15(19)9-18(3)8-11-6-13-14(7-12(11)16)21-5-4-20-13/h6-7,10H,4-5,8-9H2,1-3H3,(H,17,19)/p+1
• InChIKey: KUKFTSJSJYTEOE-UHFFFAOYSA-O
• XLogP: 0.76
• TPSA: 52.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.26
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?

The IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (CID 8913551) is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.

What is the SMILES notation for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?

The canonical SMILES for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is CC(C)NC(=O)C[NH+](C)Cc1cc2c(cc1Br)OCCO2.

What is the InChIKey of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?

The InChIKey is KUKFTSJSJYTEOE-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21BrN2O3/c1-10(2)17-15(19)9-18(3)8-11-6-13-14(7-12(11)16)21-5-4-20-13/h6-7,10H,4-5,8-9H2,1-3H3,(H,17,19)/p+1.

What are the key properties of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium has a molecular weight of 358.26 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is sourced from PubChem (CID 8913551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).