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

C17H25BrN2O — CID 104703022

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

N-[[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrolidin-3-yl]methyl]propan-2-amine (PubChem CID 104703022) has the molecular formula C17H25BrN2O and a molecular weight of 353.30 g/mol. Its IUPAC name is N-[[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrolidin-3-yl]methyl]propan-2-amine.

Molecular Properties

• Compound Name: N-[[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrolidin-3-yl]methyl]propan-2-amine
• PubChem CID: 104703022
• Molecular Formula: C17H25BrN2O
• Molecular Weight: 353.30 g/mol
• Exact Mass: 352.12
• IUPAC Name: N-[[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrolidin-3-yl]methyl]propan-2-amine
• SMILES: CC(C)NCC1CCN(Cc2cc(Br)cc3c2OCC3)C1
• InChI: InChI=1S/C17H25BrN2O/c1-12(2)19-9-13-3-5-20(10-13)11-15-8-16(18)7-14-4-6-21-17(14)15/h7-8,12-13,19H,3-6,9-11H2,1-2H3
• InChIKey: ZUFYXXFQJFPNEP-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.30
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrolidin-3-yl]methyl]propan-2-amine (CID 104703022) is N-[[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrolidin-3-yl]methyl]propan-2-amine.

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

The canonical SMILES for N-[[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrolidin-3-yl]methyl]propan-2-amine is CC(C)NCC1CCN(Cc2cc(Br)cc3c2OCC3)C1.

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

The InChIKey is ZUFYXXFQJFPNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O/c1-12(2)19-9-13-3-5-20(10-13)11-15-8-16(18)7-14-4-6-21-17(14)15/h7-8,12-13,19H,3-6,9-11H2,1-2H3.

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

N-[[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrolidin-3-yl]methyl]propan-2-amine has a molecular weight of 353.30 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrolidin-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 104703022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).