2-[2-(bromomethyl)butyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

C13H25BrN2 — CID 79935696

IUPAC2-[2-(bromomethyl)butyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCCC(CBr)CN1CCN2CCCCC2C1
InChIInChI=1S/C13H25BrN2/c1-2-12(9-14)10-15-7-8-16-6-4-3-5-13(16)11-15/h12-13H,2-11H2,1H3
InChIKeyHIAYTEVGCARXPI-UHFFFAOYSA-N
MW289.26 g/mol
LogP2.58
Rot. Bonds4

About 2-[2-(bromomethyl)butyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

2-[2-(bromomethyl)butyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 79935696) has the molecular formula C13H25BrN2 and a molecular weight of 289.26 g/mol. Its IUPAC name is 2-[2-(bromomethyl)butyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name2-[2-(bromomethyl)butyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID79935696
Molecular FormulaC13H25BrN2
Molecular Weight289.26 g/mol
Exact Mass288.12
IUPAC Name2-[2-(bromomethyl)butyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCCC(CBr)CN1CCN2CCCCC2C1
InChIInChI=1S/C13H25BrN2/c1-2-12(9-14)10-15-7-8-16-6-4-3-5-13(16)11-15/h12-13H,2-11H2,1H3
InChIKeyHIAYTEVGCARXPI-UHFFFAOYSA-N
XLogP2.58
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-methylpentan-2-amine
CID 79935985
(2S)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-2-ol
CID 103935255
(2S)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-2-amine
CID 103934754
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-3-methylbutan-1-amine
CID 79935214
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4,4-dimethylpentan-1-amine
CID 107473555
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-cyclopropyl-N-ethylethanamine
CID 79932111
2-(2,3,3-trimethylbutyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 83147460
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-cyclopropylethanol
CID 79934886
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butan-2-amine
CID 63150745
1-(3-piperidin-1-ylpyrrolidin-1-yl)butan-2-ol
CID 63170952
2-[(4-ethylcyclohexyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79930234
2-(3,3-diethoxypropyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79934926

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)butyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The IUPAC name of 2-[2-(bromomethyl)butyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (CID 79935696) is 2-[2-(bromomethyl)butyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.
What is the SMILES notation for 2-[2-(bromomethyl)butyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The canonical SMILES for 2-[2-(bromomethyl)butyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is CCC(CBr)CN1CCN2CCCCC2C1.
What is the InChIKey of 2-[2-(bromomethyl)butyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The InChIKey is HIAYTEVGCARXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BrN2/c1-2-12(9-14)10-15-7-8-16-6-4-3-5-13(16)11-15/h12-13H,2-11H2,1H3.
What are the key properties of 2-[2-(bromomethyl)butyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
2-[2-(bromomethyl)butyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 289.26 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)butyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 79935696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).