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

C17H27NO3 — CID 79237248

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

(2S)-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methylbutan-1-ol (PubChem CID 79237248) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is (2S)-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methylbutan-1-ol.

Molecular Properties

• Compound Name: (2S)-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methylbutan-1-ol
• PubChem CID: 79237248
• Molecular Formula: C17H27NO3
• Molecular Weight: 293.41 g/mol
• Exact Mass: 293.20
• IUPAC Name: (2S)-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methylbutan-1-ol
• SMILES: CCOc1cc2c(cc1CN[C@H](CO)C(C)C)OC(C)C2
• InChI: InChI=1S/C17H27NO3/c1-5-20-16-7-13-6-12(4)21-17(13)8-14(16)9-18-15(10-19)11(2)3/h7-8,11-12,15,18-19H,5-6,9-10H2,1-4H3/t12?,15-/m1/s1
• InChIKey: GXZVRTGKGVVIJV-WPZCJLIBSA-N
• XLogP: 2.52
• TPSA: 50.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• 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 (2S)-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methylbutan-1-ol?

The IUPAC name of (2S)-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methylbutan-1-ol (CID 79237248) is (2S)-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methylbutan-1-ol.

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

The canonical SMILES for (2S)-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methylbutan-1-ol is CCOc1cc2c(cc1CN[C@H](CO)C(C)C)OC(C)C2.

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

The InChIKey is GXZVRTGKGVVIJV-WPZCJLIBSA-N. The full InChI is InChI=1S/C17H27NO3/c1-5-20-16-7-13-6-12(4)21-17(13)8-14(16)9-18-15(10-19)11(2)3/h7-8,11-12,15,18-19H,5-6,9-10H2,1-4H3/t12?,15-/m1/s1.

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

(2S)-2-[(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, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 79237248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).