4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methylbutan-1-ol

C17H27NO3 — CID 66092202

About 4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methylbutan-1-ol

4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methylbutan-1-ol (PubChem CID 66092202) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methylbutan-1-ol.

Molecular Properties

• Compound Name: 4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methylbutan-1-ol
• PubChem CID: 66092202
• Molecular Formula: C17H27NO3
• Molecular Weight: 293.41 g/mol
• Exact Mass: 293.20
• IUPAC Name: 4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methylbutan-1-ol
• SMILES: CCOc1cc2c(cc1CNCC(C)CCO)OC(C)C2
• InChI: InChI=1S/C17H27NO3/c1-4-20-16-8-14-7-13(3)21-17(14)9-15(16)11-18-10-12(2)5-6-19/h8-9,12-13,18-19H,4-7,10-11H2,1-3H3
• InChIKey: MLDVBCJVFWMVKJ-UHFFFAOYSA-N
• XLogP: 2.52
• 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	293.41
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methylbutan-1-ol?

The IUPAC name of 4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methylbutan-1-ol (CID 66092202) is 4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methylbutan-1-ol.

What is the SMILES notation for 4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methylbutan-1-ol?

The canonical SMILES for 4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methylbutan-1-ol is CCOc1cc2c(cc1CNCC(C)CCO)OC(C)C2.

What is the InChIKey of 4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methylbutan-1-ol?

The InChIKey is MLDVBCJVFWMVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-4-20-16-8-14-7-13(3)21-17(14)9-15(16)11-18-10-12(2)5-6-19/h8-9,12-13,18-19H,4-7,10-11H2,1-3H3.

What are the key properties of 4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methylbutan-1-ol?

4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methylbutan-1-ol has a molecular weight of 293.41 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 66092202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).