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

C15H23N3O — CID 124709079

IUPAC4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-ethoxyaniline
SMILESCCOc1cc(N2CCN3CCC[C@H]3C2)ccc1N
InChIInChI=1S/C15H23N3O/c1-2-19-15-10-12(5-6-14(15)16)18-9-8-17-7-3-4-13(17)11-18/h5-6,10,13H,2-4,7-9,11,16H2,1H3/t13-/m0/s1
InChIKeyGMWKJWUTBRPPKF-ZDUSSCGKSA-N
MW261.37 g/mol
LogP1.95
Rot. Bonds3

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

4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-ethoxyaniline (PubChem CID 124709079) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-ethoxyaniline.

Molecular Properties

Compound Name4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-ethoxyaniline
PubChem CID124709079
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-ethoxyaniline
SMILESCCOc1cc(N2CCN3CCC[C@H]3C2)ccc1N
InChIInChI=1S/C15H23N3O/c1-2-19-15-10-12(5-6-14(15)16)18-9-8-17-7-3-4-13(17)11-18/h5-6,10,13H,2-4,7-9,11,16H2,1H3/t13-/m0/s1
InChIKeyGMWKJWUTBRPPKF-ZDUSSCGKSA-N
XLogP1.95
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-ethoxyaniline
CID 79932420
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyaniline
CID 70565510
2-methoxy-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline
CID 55231767
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-ethoxyaniline
CID 80735103
2-(3-ethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79930155
2-ethoxy-4-(4-methylsulfanylpiperidin-1-yl)aniline
CID 114236646
4-(4-cyclohexylpiperazin-1-yl)-2-methoxyaniline
CID 58608385
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-methoxyaniline
CID 80737825
1-(4-amino-3-ethoxyphenyl)-4-methylpiperidin-4-ol
CID 81097075
methyl 2-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoate
CID 79915924
2-ethoxy-4-(3,3,4-trimethylpiperazin-1-yl)aniline
CID 55232962
4-(3-methylpyrrolidin-1-yl)-2-propoxyaniline
CID 63671675

Frequently Asked Questions

What is the IUPAC name of 4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-ethoxyaniline?
The IUPAC name of 4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-ethoxyaniline (CID 124709079) is 4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-ethoxyaniline.
What is the SMILES notation for 4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-ethoxyaniline?
The canonical SMILES for 4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-ethoxyaniline is CCOc1cc(N2CCN3CCC[C@H]3C2)ccc1N.
What is the InChIKey of 4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-ethoxyaniline?
The InChIKey is GMWKJWUTBRPPKF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H23N3O/c1-2-19-15-10-12(5-6-14(15)16)18-9-8-17-7-3-4-13(17)11-18/h5-6,10,13H,2-4,7-9,11,16H2,1H3/t13-/m0/s1.
What are the key properties of 4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-ethoxyaniline?
4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-ethoxyaniline has a molecular weight of 261.37 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-ethoxyaniline is sourced from PubChem (CID 124709079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).