2-[1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]phenol

C₁₆H₂₄N₂O — CID 66207712

About 2-[1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]phenol

2-[1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]phenol (PubChem CID 66207712) has the molecular formula C₁₆H₂₄N₂O and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-[1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]phenol.

Molecular Properties

• Compound Name: 2-[1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]phenol
• PubChem CID: 66207712
• Molecular Formula: C₁₆H₂₄N₂O
• Molecular Weight: 260.38 g/mol
• Exact Mass: 260.19
• IUPAC Name: 2-[1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]phenol
• SMILES: CCC1C2CNCC2CN1C(C)c1ccccc1O
• InChI: InChI=1S/C16H24N2O/c1-3-15-14-9-17-8-12(14)10-18(15)11(2)13-6-4-5-7-16(13)19/h4-7,11-12,14-15,17,19H,3,8-10H2,1-2H3
• InChIKey: IAFRAEMTEFDXIJ-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 35.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	260.38
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]phenol?

The IUPAC name of 2-[1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]phenol (CID 66207712) is 2-[1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]phenol.

What is the SMILES notation for 2-[1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]phenol?

The canonical SMILES for 2-[1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]phenol is CCC1C2CNCC2CN1C(C)c1ccccc1O.

What is the InChIKey of 2-[1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]phenol?

The InChIKey is IAFRAEMTEFDXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-3-15-14-9-17-8-12(14)10-18(15)11(2)13-6-4-5-7-16(13)19/h4-7,11-12,14-15,17,19H,3,8-10H2,1-2H3.

What are the key properties of 2-[1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]phenol?

2-[1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]phenol has a molecular weight of 260.38 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]phenol is sourced from PubChem (CID 66207712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66207712 — identifiers, structure, computed properties (public domain)

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