1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(propan-2-ylamino)pyrrolidin-2-one

C16H21BrN2O2 — CID 104703526

About 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(propan-2-ylamino)pyrrolidin-2-one

1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(propan-2-ylamino)pyrrolidin-2-one (PubChem CID 104703526) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(propan-2-ylamino)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(propan-2-ylamino)pyrrolidin-2-one
• PubChem CID: 104703526
• Molecular Formula: C16H21BrN2O2
• Molecular Weight: 353.26 g/mol
• Exact Mass: 352.08
• IUPAC Name: 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(propan-2-ylamino)pyrrolidin-2-one
• SMILES: CC(C)NC1CCN(Cc2cc(Br)cc3c2OCC3)C1=O
• InChI: InChI=1S/C16H21BrN2O2/c1-10(2)18-14-3-5-19(16(14)20)9-12-8-13(17)7-11-4-6-21-15(11)12/h7-8,10,14,18H,3-6,9H2,1-2H3
• InChIKey: ARGGJYXAIXNJOA-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.26
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(propan-2-ylamino)pyrrolidin-2-one?

The IUPAC name of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(propan-2-ylamino)pyrrolidin-2-one (CID 104703526) is 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(propan-2-ylamino)pyrrolidin-2-one.

What is the SMILES notation for 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(propan-2-ylamino)pyrrolidin-2-one?

The canonical SMILES for 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(propan-2-ylamino)pyrrolidin-2-one is CC(C)NC1CCN(Cc2cc(Br)cc3c2OCC3)C1=O.

What is the InChIKey of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(propan-2-ylamino)pyrrolidin-2-one?

The InChIKey is ARGGJYXAIXNJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-10(2)18-14-3-5-19(16(14)20)9-12-8-13(17)7-11-4-6-21-15(11)12/h7-8,10,14,18H,3-6,9H2,1-2H3.

What are the key properties of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(propan-2-ylamino)pyrrolidin-2-one?

1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(propan-2-ylamino)pyrrolidin-2-one has a molecular weight of 353.26 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(propan-2-ylamino)pyrrolidin-2-one is sourced from PubChem (CID 104703526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).