2-[2-amino-1-(3-bromophenyl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

C16H22BrN3O — CID 82857252

IUPAC2-[2-amino-1-(3-bromophenyl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESCC(N)C(c1cccc(Br)c1)N1CCN2C(=O)CCC2C1
InChIInChI=1S/C16H22BrN3O/c1-11(18)16(12-3-2-4-13(17)9-12)19-7-8-20-14(10-19)5-6-15(20)21/h2-4,9,11,14,16H,5-8,10,18H2,1H3
InChIKeyGPUOTFZTQYTZEA-UHFFFAOYSA-N
MW352.28 g/mol
LogP2.14
Rot. Bonds3

About 2-[2-amino-1-(3-bromophenyl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

2-[2-amino-1-(3-bromophenyl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 82857252) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is 2-[2-amino-1-(3-bromophenyl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-[2-amino-1-(3-bromophenyl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID82857252
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC Name2-[2-amino-1-(3-bromophenyl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESCC(N)C(c1cccc(Br)c1)N1CCN2C(=O)CCC2C1
InChIInChI=1S/C16H22BrN3O/c1-11(18)16(12-3-2-4-13(17)9-12)19-7-8-20-14(10-19)5-6-15(20)21/h2-4,9,11,14,16H,5-8,10,18H2,1H3
InChIKeyGPUOTFZTQYTZEA-UHFFFAOYSA-N
XLogP2.14
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-amino-1-phenylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82857052
1-(3-bromophenyl)-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propan-2-amine
CID 63171539
1-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)propan-2-amine
CID 55019574
1-(3-bromophenyl)-1-(3-methoxypiperidin-1-yl)propan-2-amine
CID 102956347
1-(3-bromophenyl)-1-[3-(methoxymethyl)piperidin-1-yl]propan-2-amine
CID 106585979
1-[2-amino-1-(3-bromophenyl)propyl]-N-methylpiperidine-3-carboxamide
CID 103194675
1-(3-bromophenyl)-1-(4-propylpiperidin-1-yl)propan-2-amine
CID 63404037
4-[2-amino-1-(3-bromophenyl)propyl]morpholine-2-carbonitrile
CID 79664099
2-[2-amino-1-(5-methylfuran-2-yl)butyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82855504
1-(3-bromophenyl)-1-(4,4-dimethylazepan-1-yl)propan-2-amine
CID 65283859
1-(2-azabicyclo[2.2.1]heptan-2-yl)-1-(3-bromophenyl)propan-2-amine
CID 55019679
2-[2-(1-aminoethyl)phenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82862657

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-1-(3-bromophenyl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of 2-[2-amino-1-(3-bromophenyl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 82857252) is 2-[2-amino-1-(3-bromophenyl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-[2-amino-1-(3-bromophenyl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-[2-amino-1-(3-bromophenyl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is CC(N)C(c1cccc(Br)c1)N1CCN2C(=O)CCC2C1.
What is the InChIKey of 2-[2-amino-1-(3-bromophenyl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is GPUOTFZTQYTZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-11(18)16(12-3-2-4-13(17)9-12)19-7-8-20-14(10-19)5-6-15(20)21/h2-4,9,11,14,16H,5-8,10,18H2,1H3.
What are the key properties of 2-[2-amino-1-(3-bromophenyl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
2-[2-amino-1-(3-bromophenyl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 352.28 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-1-(3-bromophenyl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 82857252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).