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

C16H24N2O — CID 66207712

IUPAC2-[1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]phenol
SMILESCCC1C2CNCC2CN1C(C)c1ccccc1O
InChIInChI=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
InChIKeyIAFRAEMTEFDXIJ-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.38
Rot. Bonds3

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 Name2-[1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]phenol
PubChem CID66207712
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name2-[1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]phenol
SMILESCCC1C2CNCC2CN1C(C)c1ccccc1O
InChIInChI=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
InChIKeyIAFRAEMTEFDXIJ-UHFFFAOYSA-N
XLogP2.38
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).