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

C13H19N3O — CID 70202679

IUPAC3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methoxyaniline
SMILESCOc1ccc(N)cc1N1CC2CNCC2C1
InChIInChI=1S/C13H19N3O/c1-17-13-3-2-11(14)4-12(13)16-7-9-5-15-6-10(9)8-16/h2-4,9-10,15H,5-8,14H2,1H3
InChIKeyLCRITEYGSSXRNZ-UHFFFAOYSA-N
MW233.31 g/mol
LogP0.93
Rot. Bonds2

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

3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methoxyaniline (PubChem CID 70202679) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methoxyaniline.

Molecular Properties

Compound Name3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methoxyaniline
PubChem CID70202679
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methoxyaniline
SMILESCOc1ccc(N)cc1N1CC2CNCC2C1
InChIInChI=1S/C13H19N3O/c1-17-13-3-2-11(14)4-12(13)16-7-9-5-15-6-10(9)8-16/h2-4,9-10,15H,5-8,14H2,1H3
InChIKeyLCRITEYGSSXRNZ-UHFFFAOYSA-N
XLogP0.93
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methoxyaniline?
The IUPAC name of 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methoxyaniline (CID 70202679) is 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methoxyaniline.
What is the SMILES notation for 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methoxyaniline?
The canonical SMILES for 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methoxyaniline is COc1ccc(N)cc1N1CC2CNCC2C1.
What is the InChIKey of 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methoxyaniline?
The InChIKey is LCRITEYGSSXRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-17-13-3-2-11(14)4-12(13)16-7-9-5-15-6-10(9)8-16/h2-4,9-10,15H,5-8,14H2,1H3.
What are the key properties of 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methoxyaniline?
3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methoxyaniline has a molecular weight of 233.31 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methoxyaniline is sourced from PubChem (CID 70202679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).