1-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine

C17H23N3O2 — CID 124682979

About 1-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine

1-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine (PubChem CID 124682979) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine.

Molecular Properties

• Compound Name: 1-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine
• PubChem CID: 124682979
• Molecular Formula: C17H23N3O2
• Molecular Weight: 301.39 g/mol
• Exact Mass: 301.18
• IUPAC Name: 1-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine
• SMILES: CCOc1cc2c(cc1CNCc1cncn1C)O[C@H](C)C2
• InChI: InChI=1S/C17H23N3O2/c1-4-21-16-6-13-5-12(2)22-17(13)7-14(16)8-18-9-15-10-19-11-20(15)3/h6-7,10-12,18H,4-5,8-9H2,1-3H3/t12-/m1/s1
• InChIKey: JGAMBHGRIMHLJJ-GFCCVEGCSA-N
• XLogP: 2.43
• TPSA: 48.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	301.39
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine?

The IUPAC name of 1-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine (CID 124682979) is 1-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine.

What is the SMILES notation for 1-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine?

The canonical SMILES for 1-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine is CCOc1cc2c(cc1CNCc1cncn1C)O[C@H](C)C2.

What is the InChIKey of 1-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine?

The InChIKey is JGAMBHGRIMHLJJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-4-21-16-6-13-5-12(2)22-17(13)7-14(16)8-18-9-15-10-19-11-20(15)3/h6-7,10-12,18H,4-5,8-9H2,1-3H3/t12-/m1/s1.

What are the key properties of 1-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine?

1-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine has a molecular weight of 301.39 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine is sourced from PubChem (CID 124682979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).