3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-methoxyaniline

C14H21N3O — CID 80737825

IUPAC3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-methoxyaniline
SMILESCOc1cc(N)cc(N2CCN3CCCC3C2)c1
InChIInChI=1S/C14H21N3O/c1-18-14-8-11(15)7-13(9-14)17-6-5-16-4-2-3-12(16)10-17/h7-9,12H,2-6,10,15H2,1H3
InChIKeyDDLPBHZVCXUWAH-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.56
Rot. Bonds2

About 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-methoxyaniline

3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-methoxyaniline (PubChem CID 80737825) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-methoxyaniline.

Molecular Properties

Compound Name3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-methoxyaniline
PubChem CID80737825
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-methoxyaniline
SMILESCOc1cc(N)cc(N2CCN3CCCC3C2)c1
InChIInChI=1S/C14H21N3O/c1-18-14-8-11(15)7-13(9-14)17-6-5-16-4-2-3-12(16)10-17/h7-9,12H,2-6,10,15H2,1H3
InChIKeyDDLPBHZVCXUWAH-UHFFFAOYSA-N
XLogP1.56
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.56
H-Bond Donors ≤ 51
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-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-methoxyaniline?
The IUPAC name of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-methoxyaniline (CID 80737825) is 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-methoxyaniline.
What is the SMILES notation for 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-methoxyaniline?
The canonical SMILES for 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-methoxyaniline is COc1cc(N)cc(N2CCN3CCCC3C2)c1.
What is the InChIKey of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-methoxyaniline?
The InChIKey is DDLPBHZVCXUWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-18-14-8-11(15)7-13(9-14)17-6-5-16-4-2-3-12(16)10-17/h7-9,12H,2-6,10,15H2,1H3.
What are the key properties of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-methoxyaniline?
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-methoxyaniline has a molecular weight of 247.34 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-methoxyaniline is sourced from PubChem (CID 80737825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).