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

C16H25NO3 — CID 79831437

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

(2S)-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methylbutan-1-ol (PubChem CID 79831437) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (2S)-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methylbutan-1-ol.

Molecular Properties

• Compound Name: (2S)-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methylbutan-1-ol
• PubChem CID: 79831437
• Molecular Formula: C16H25NO3
• Molecular Weight: 279.38 g/mol
• Exact Mass: 279.18
• IUPAC Name: (2S)-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methylbutan-1-ol
• SMILES: COc1cc2c(cc1CN[C@H](CO)C(C)C)OC(C)C2
• InChI: InChI=1S/C16H25NO3/c1-10(2)14(9-18)17-8-13-7-16-12(5-11(3)20-16)6-15(13)19-4/h6-7,10-11,14,17-18H,5,8-9H2,1-4H3/t11?,14-/m1/s1
• InChIKey: GRJBBZGXGGLSSW-SBXXRYSUSA-N
• XLogP: 2.13
• TPSA: 50.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	279.38
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methylbutan-1-ol (CID 79831437) is (2S)-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methylbutan-1-ol.

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

The canonical SMILES for (2S)-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methylbutan-1-ol is COc1cc2c(cc1CN[C@H](CO)C(C)C)OC(C)C2.

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

The InChIKey is GRJBBZGXGGLSSW-SBXXRYSUSA-N. The full InChI is InChI=1S/C16H25NO3/c1-10(2)14(9-18)17-8-13-7-16-12(5-11(3)20-16)6-15(13)19-4/h6-7,10-11,14,17-18H,5,8-9H2,1-4H3/t11?,14-/m1/s1.

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

(2S)-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methylbutan-1-ol has a molecular weight of 279.38 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 79831437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).