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

C15H23N3O — CID 79940825

IUPAC2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]aniline
SMILESNc1ccccc1OCCN1CCN2CCCC2C1
InChIInChI=1S/C15H23N3O/c16-14-5-1-2-6-15(14)19-11-10-17-8-9-18-7-3-4-13(18)12-17/h1-2,5-6,13H,3-4,7-12,16H2
InChIKeyKQPBNWSHGIISFV-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.43
Rot. Bonds4

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

2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]aniline (PubChem CID 79940825) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]aniline.

Molecular Properties

Compound Name2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]aniline
PubChem CID79940825
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]aniline
SMILESNc1ccccc1OCCN1CCN2CCCC2C1
InChIInChI=1S/C15H23N3O/c16-14-5-1-2-6-15(14)19-11-10-17-8-9-18-7-3-4-13(18)12-17/h1-2,5-6,13H,3-4,7-12,16H2
InChIKeyKQPBNWSHGIISFV-UHFFFAOYSA-N
XLogP1.43
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]aniline
CID 79919026
2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile
CID 49234217
2-[2-(azocan-1-yl)ethoxy]aniline
CID 43174279
2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]benzonitrile
CID 142658800
3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]benzoic acid
CID 79929384
2-[2-(3-phenylazetidin-1-yl)ethoxy]aniline
CID 79688063
2-[2-(4-chlorophenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49235631
2-[2-(3,4-dimethoxypyrrolidin-1-yl)ethoxy]aniline
CID 103531079
4-[2-(2-aminophenoxy)ethyl]piperazine-1-carbaldehyde
CID 82087161
2-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)ethoxy]aniline
CID 65319312
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-methylaniline
CID 79941262
2-[2-(2-ethylmorpholin-4-yl)ethoxy]aniline
CID 43562249

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]aniline?
The IUPAC name of 2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]aniline (CID 79940825) is 2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]aniline.
What is the SMILES notation for 2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]aniline?
The canonical SMILES for 2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]aniline is Nc1ccccc1OCCN1CCN2CCCC2C1.
What is the InChIKey of 2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]aniline?
The InChIKey is KQPBNWSHGIISFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c16-14-5-1-2-6-15(14)19-11-10-17-8-9-18-7-3-4-13(18)12-17/h1-2,5-6,13H,3-4,7-12,16H2.
What are the key properties of 2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]aniline?
2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]aniline has a molecular weight of 261.37 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]aniline is sourced from PubChem (CID 79940825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).