1-[4-bromo-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]-N-methylmethanamine

C17H26BrN3 — CID 79921173

IUPAC1-[4-bromo-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Br)cc1N1CC2CCCCN2CC1C
InChIInChI=1S/C17H26BrN3/c1-13-11-20-8-4-3-5-16(20)12-21(13)17-9-15(18)7-6-14(17)10-19-2/h6-7,9,13,16,19H,3-5,8,10-12H2,1-2H3
InChIKeyXEEQRZCGCLOLTG-UHFFFAOYSA-N
MW352.32 g/mol
LogP3.23
Rot. Bonds3

About 1-[4-bromo-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]-N-methylmethanamine

1-[4-bromo-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]-N-methylmethanamine (PubChem CID 79921173) has the molecular formula C17H26BrN3 and a molecular weight of 352.32 g/mol. Its IUPAC name is 1-[4-bromo-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]-N-methylmethanamine
PubChem CID79921173
Molecular FormulaC17H26BrN3
Molecular Weight352.32 g/mol
Exact Mass351.13
IUPAC Name1-[4-bromo-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Br)cc1N1CC2CCCCN2CC1C
InChIInChI=1S/C17H26BrN3/c1-13-11-20-8-4-3-5-16(20)12-21(13)17-9-15(18)7-6-14(17)10-19-2/h6-7,9,13,16,19H,3-5,8,10-12H2,1-2H3
InChIKeyXEEQRZCGCLOLTG-UHFFFAOYSA-N
XLogP3.23
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-bromo-2-(chloromethyl)phenyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79943873
2-(4-bromo-2-ethylphenyl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 81289207
[1-[5-bromo-2-(methylaminomethyl)phenyl]azepan-2-yl]methanol
CID 116635480
2-(4-bromo-2-nitrophenyl)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 78992221
N-methyl-1-[6-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-pyridinyl]methanamine
CID 79925045
2-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79922449
2-[4-(bromomethyl)-2-chlorophenyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 107084529
1-(4-bromo-2-piperidin-1-ylphenyl)-N-methylmethanamine
CID 43281124
[1-[5-bromo-2-(methylaminomethyl)phenyl]pyrrolidin-2-yl]methanol
CID 61411184
4-bromo-N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide
CID 114904112
N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-bromophenyl]methyl]propan-2-amine
CID 79929693
N-[[4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-pyridinyl]methyl]ethanamine
CID 81254486

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-bromo-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]-N-methylmethanamine (CID 79921173) is 1-[4-bromo-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-bromo-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-bromo-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]-N-methylmethanamine is CNCc1ccc(Br)cc1N1CC2CCCCN2CC1C.
What is the InChIKey of 1-[4-bromo-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]-N-methylmethanamine?
The InChIKey is XEEQRZCGCLOLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3/c1-13-11-20-8-4-3-5-16(20)12-21(13)17-9-15(18)7-6-14(17)10-19-2/h6-7,9,13,16,19H,3-5,8,10-12H2,1-2H3.
What are the key properties of 1-[4-bromo-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]-N-methylmethanamine?
1-[4-bromo-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]-N-methylmethanamine has a molecular weight of 352.32 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 79921173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).