3-ethyl-1-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pentan-2-ol

C18H29NO2 — CID 103783046

About 3-ethyl-1-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pentan-2-ol

3-ethyl-1-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pentan-2-ol (PubChem CID 103783046) has the molecular formula C18H29NO2 and a molecular weight of 291.43 g/mol. Its IUPAC name is 3-ethyl-1-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pentan-2-ol.

Molecular Properties

• Compound Name: 3-ethyl-1-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pentan-2-ol
• PubChem CID: 103783046
• Molecular Formula: C18H29NO2
• Molecular Weight: 291.43 g/mol
• Exact Mass: 291.22
• IUPAC Name: 3-ethyl-1-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pentan-2-ol
• SMILES: CCC(CC)C(O)CNC1CCCOc2c(C)cccc21
• InChI: InChI=1S/C18H29NO2/c1-4-14(5-2)17(20)12-19-16-10-7-11-21-18-13(3)8-6-9-15(16)18/h6,8-9,14,16-17,19-20H,4-5,7,10-12H2,1-3H3
• InChIKey: ZRODASROQTVCPS-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 41.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	291.43
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pentan-2-ol?

The IUPAC name of 3-ethyl-1-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pentan-2-ol (CID 103783046) is 3-ethyl-1-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pentan-2-ol.

What is the SMILES notation for 3-ethyl-1-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pentan-2-ol?

The canonical SMILES for 3-ethyl-1-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pentan-2-ol is CCC(CC)C(O)CNC1CCCOc2c(C)cccc21.

What is the InChIKey of 3-ethyl-1-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pentan-2-ol?

The InChIKey is ZRODASROQTVCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-4-14(5-2)17(20)12-19-16-10-7-11-21-18-13(3)8-6-9-15(16)18/h6,8-9,14,16-17,19-20H,4-5,7,10-12H2,1-3H3.

What are the key properties of 3-ethyl-1-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pentan-2-ol?

3-ethyl-1-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pentan-2-ol has a molecular weight of 291.43 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pentan-2-ol is sourced from PubChem (CID 103783046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).