2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]aniline

C17H27N3O — CID 79919026

IUPAC2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]aniline
SMILESNc1ccccc1OCCCN1CCN2CCCCC2C1
InChIInChI=1S/C17H27N3O/c18-16-7-1-2-8-17(16)21-13-5-9-19-11-12-20-10-4-3-6-15(20)14-19/h1-2,7-8,15H,3-6,9-14,18H2
InChIKeyJDVZPXCEXFFTRG-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.21
Rot. Bonds5

About 2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]aniline

2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]aniline (PubChem CID 79919026) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]aniline.

Molecular Properties

Compound Name2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]aniline
PubChem CID79919026
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]aniline
SMILESNc1ccccc1OCCCN1CCN2CCCCC2C1
InChIInChI=1S/C17H27N3O/c18-16-7-1-2-8-17(16)21-13-5-9-19-11-12-20-10-4-3-6-15(20)14-19/h1-2,7-8,15H,3-6,9-14,18H2
InChIKeyJDVZPXCEXFFTRG-UHFFFAOYSA-N
XLogP2.21
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]aniline
CID 79940825
2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]benzonitrile
CID 142658800
2-(2-phenylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine
CID 13162074
N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butyl]aniline;trihydrochloride
CID 22252291
2-[3-(2-methyl-1,4-oxazepan-4-yl)propoxy]aniline
CID 62987901
4-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propoxy]benzonitrile
CID 78954854
2-(4-methoxybutyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 115277631
2-[(2-methoxyphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929865
2-[3-(3,5-dimethylpiperidin-1-yl)propoxy]aniline
CID 43174256
2-[2-(azocan-1-yl)ethoxy]aniline
CID 43174279
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-ethoxyethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 115824243

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]aniline?
The IUPAC name of 2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]aniline (CID 79919026) is 2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]aniline.
What is the SMILES notation for 2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]aniline?
The canonical SMILES for 2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]aniline is Nc1ccccc1OCCCN1CCN2CCCCC2C1.
What is the InChIKey of 2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]aniline?
The InChIKey is JDVZPXCEXFFTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c18-16-7-1-2-8-17(16)21-13-5-9-19-11-12-20-10-4-3-6-15(20)14-19/h1-2,7-8,15H,3-6,9-14,18H2.
What are the key properties of 2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]aniline?
2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]aniline has a molecular weight of 289.42 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]aniline is sourced from PubChem (CID 79919026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).