5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-2-bromoaniline

C15H22BrN3 — CID 115557249

IUPAC5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-2-bromoaniline
SMILESNc1cc(CN2CCN3CCCCC3C2)ccc1Br
InChIInChI=1S/C15H22BrN3/c16-14-5-4-12(9-15(14)17)10-18-7-8-19-6-2-1-3-13(19)11-18/h4-5,9,13H,1-3,6-8,10-11,17H2
InChIKeySBYQLTLSDLASJZ-UHFFFAOYSA-N
MW324.27 g/mol
LogP2.70
Rot. Bonds2

About 5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-2-bromoaniline

5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-2-bromoaniline (PubChem CID 115557249) has the molecular formula C15H22BrN3 and a molecular weight of 324.27 g/mol. Its IUPAC name is 5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-2-bromoaniline.

Molecular Properties

Compound Name5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-2-bromoaniline
PubChem CID115557249
Molecular FormulaC15H22BrN3
Molecular Weight324.27 g/mol
Exact Mass323.10
IUPAC Name5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-2-bromoaniline
SMILESNc1cc(CN2CCN3CCCCC3C2)ccc1Br
InChIInChI=1S/C15H22BrN3/c16-14-5-4-12(9-15(14)17)10-18-7-8-19-6-2-1-3-13(19)11-18/h4-5,9,13H,1-3,6-8,10-11,17H2
InChIKeySBYQLTLSDLASJZ-UHFFFAOYSA-N
XLogP2.70
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline
CID 115557190
(9aR)-2-benzyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 86333935
2-(1,3-benzodioxol-5-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79915330
2-bromo-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol
CID 82980206
5-[(4-cyclopentylpiperazin-1-yl)methyl]-2-methylaniline
CID 62368313
4-[(4-cyclopentylpiperazin-1-yl)methyl]-2-methylaniline
CID 62368664
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-5-fluoroaniline
CID 79931916
1-[(4-bromo-3-nitrophenyl)methyl]-3-pyrrolidin-1-ylpyrrolidine
CID 115557768
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide
CID 79932866
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-N'-hydroxybenzenecarboximidamide
CID 79918391
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)aniline
CID 63149912
2-bromo-5-[(4-methylpiperidin-1-yl)methyl]aniline
CID 115556945

Frequently Asked Questions

What is the IUPAC name of 5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-2-bromoaniline?
The IUPAC name of 5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-2-bromoaniline (CID 115557249) is 5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-2-bromoaniline.
What is the SMILES notation for 5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-2-bromoaniline?
The canonical SMILES for 5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-2-bromoaniline is Nc1cc(CN2CCN3CCCCC3C2)ccc1Br.
What is the InChIKey of 5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-2-bromoaniline?
The InChIKey is SBYQLTLSDLASJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3/c16-14-5-4-12(9-15(14)17)10-18-7-8-19-6-2-1-3-13(19)11-18/h4-5,9,13H,1-3,6-8,10-11,17H2.
What are the key properties of 5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-2-bromoaniline?
5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-2-bromoaniline has a molecular weight of 324.27 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-2-bromoaniline is sourced from PubChem (CID 115557249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).