3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(2-bromophenyl)propan-1-amine

C17H26BrN3 — CID 79917237

IUPAC3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(2-bromophenyl)propan-1-amine
SMILESNC(CCN1CCN2CCCCC2C1)c1ccccc1Br
InChIInChI=1S/C17H26BrN3/c18-16-7-2-1-6-15(16)17(19)8-10-20-11-12-21-9-4-3-5-14(21)13-20/h1-2,6-7,14,17H,3-5,8-13,19H2
InChIKeyJIDQYXOWYWVQCE-UHFFFAOYSA-N
MW352.32 g/mol
LogP3.01
Rot. Bonds4

About 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(2-bromophenyl)propan-1-amine

3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(2-bromophenyl)propan-1-amine (PubChem CID 79917237) has the molecular formula C17H26BrN3 and a molecular weight of 352.32 g/mol. Its IUPAC name is 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(2-bromophenyl)propan-1-amine.

Molecular Properties

Compound Name3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(2-bromophenyl)propan-1-amine
PubChem CID79917237
Molecular FormulaC17H26BrN3
Molecular Weight352.32 g/mol
Exact Mass351.13
IUPAC Name3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(2-bromophenyl)propan-1-amine
SMILESNC(CCN1CCN2CCCCC2C1)c1ccccc1Br
InChIInChI=1S/C17H26BrN3/c18-16-7-2-1-6-15(16)17(19)8-10-20-11-12-21-9-4-3-5-14(21)13-20/h1-2,6-7,14,17H,3-5,8-13,19H2
InChIKeyJIDQYXOWYWVQCE-UHFFFAOYSA-N
XLogP3.01
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(2-bromophenyl)propan-1-amine
CID 63151606
3-(azocan-1-yl)-1-(2-bromophenyl)propan-1-amine
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1-[1-[3-amino-3-(2-bromophenyl)propyl]piperidin-4-yl]ethanol
CID 106837828
1-(2-bromophenyl)-3-morpholin-4-ylpropan-1-amine
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1-(2-bromophenyl)-3-(4-tert-butylpiperazin-1-yl)propan-1-amine
CID 62625582
1-(2-bromophenyl)-3-(4-ethoxypiperidin-1-yl)propan-1-amine
CID 62630612
2-(2-phenylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine
CID 13162074
2-bromo-N-[2-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]aniline
CID 63167626
(9aR)-2-benzyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 86333935
2-(3-phenylbutyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79917318
3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-(2-bromophenyl)propan-1-amine
CID 62629948
1-(2-bromophenyl)-3-(2,2-dimethylmorpholin-4-yl)propan-1-amine
CID 55098553

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(2-bromophenyl)propan-1-amine?
The IUPAC name of 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(2-bromophenyl)propan-1-amine (CID 79917237) is 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(2-bromophenyl)propan-1-amine.
What is the SMILES notation for 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(2-bromophenyl)propan-1-amine?
The canonical SMILES for 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(2-bromophenyl)propan-1-amine is NC(CCN1CCN2CCCCC2C1)c1ccccc1Br.
What is the InChIKey of 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(2-bromophenyl)propan-1-amine?
The InChIKey is JIDQYXOWYWVQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3/c18-16-7-2-1-6-15(16)17(19)8-10-20-11-12-21-9-4-3-5-14(21)13-20/h1-2,6-7,14,17H,3-5,8-13,19H2.
What are the key properties of 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(2-bromophenyl)propan-1-amine?
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(2-bromophenyl)propan-1-amine has a molecular weight of 352.32 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(2-bromophenyl)propan-1-amine is sourced from PubChem (CID 79917237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).