1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol

C16H24BrNO3 — CID 104702388

About 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol

1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol (PubChem CID 104702388) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol.

Molecular Properties

• Compound Name: 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol
• PubChem CID: 104702388
• Molecular Formula: C16H24BrNO3
• Molecular Weight: 358.28 g/mol
• Exact Mass: 357.09
• IUPAC Name: 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol
• SMILES: CC(C)COCC(O)CNCc1cc(Br)cc2c1OCC2
• InChI: InChI=1S/C16H24BrNO3/c1-11(2)9-20-10-15(19)8-18-7-13-6-14(17)5-12-3-4-21-16(12)13/h5-6,11,15,18-19H,3-4,7-10H2,1-2H3
• InChIKey: JFFZPJNAOXVGAQ-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 50.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.28
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol?

The IUPAC name of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol (CID 104702388) is 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol.

What is the SMILES notation for 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol?

The canonical SMILES for 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol is CC(C)COCC(O)CNCc1cc(Br)cc2c1OCC2.

What is the InChIKey of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol?

The InChIKey is JFFZPJNAOXVGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO3/c1-11(2)9-20-10-15(19)8-18-7-13-6-14(17)5-12-3-4-21-16(12)13/h5-6,11,15,18-19H,3-4,7-10H2,1-2H3.

What are the key properties of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol?

1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol has a molecular weight of 358.28 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol is sourced from PubChem (CID 104702388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).