N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-bromophenyl]methyl]propan-2-amine

C17H26BrN3 — CID 79929693

IUPACN-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-bromophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(Br)cc1N1CCN2CCCC2C1
InChIInChI=1S/C17H26BrN3/c1-13(2)19-11-14-5-6-15(18)10-17(14)21-9-8-20-7-3-4-16(20)12-21/h5-6,10,13,16,19H,3-4,7-9,11-12H2,1-2H3
InChIKeyHBKLTZCWPWVGHJ-UHFFFAOYSA-N
MW352.32 g/mol
LogP3.23
Rot. Bonds4

About N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-bromophenyl]methyl]propan-2-amine

N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-bromophenyl]methyl]propan-2-amine (PubChem CID 79929693) has the molecular formula C17H26BrN3 and a molecular weight of 352.32 g/mol. Its IUPAC name is N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-bromophenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-bromophenyl]methyl]propan-2-amine
PubChem CID79929693
Molecular FormulaC17H26BrN3
Molecular Weight352.32 g/mol
Exact Mass351.13
IUPAC NameN-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-bromophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(Br)cc1N1CCN2CCCC2C1
InChIInChI=1S/C17H26BrN3/c1-13(2)19-11-14-5-6-15(18)10-17(14)21-9-8-20-7-3-4-16(20)12-21/h5-6,10,13,16,19H,3-4,7-9,11-12H2,1-2H3
InChIKeyHBKLTZCWPWVGHJ-UHFFFAOYSA-N
XLogP3.23
TPSA18.51 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 ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-methyl-3-pyridinyl]methyl]propan-2-amine
CID 81254608
N-[[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]methyl]propan-2-amine
CID 43280393
[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-bromophenyl]methanamine
CID 63150594
[1-[5-bromo-2-[(propan-2-ylamino)methyl]phenyl]piperidin-4-yl]methanol
CID 43281531
N-[[4-chloro-2-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]propan-2-amine
CID 114849158
1-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-bromophenyl]-N-methylethanamine
CID 82955447
2-(5-bromo-2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929613
2-(4-bromo-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939752
[4-bromo-2-(4-cyclopentylpiperazin-1-yl)phenyl]methanamine
CID 62368638
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromobenzoic acid
CID 114895895
[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]methanamine
CID 114889665
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

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-bromophenyl]methyl]propan-2-amine?
The IUPAC name of 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) is N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-bromophenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-bromophenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-bromophenyl]methyl]propan-2-amine is CC(C)NCc1ccc(Br)cc1N1CCN2CCCC2C1.
What is the InChIKey of N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-bromophenyl]methyl]propan-2-amine?
The InChIKey is HBKLTZCWPWVGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3/c1-13(2)19-11-14-5-6-15(18)10-17(14)21-9-8-20-7-3-4-16(20)12-21/h5-6,10,13,16,19H,3-4,7-9,11-12H2,1-2H3.
What are the key properties of N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-bromophenyl]methyl]propan-2-amine?
N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-bromophenyl]methyl]propan-2-amine has a molecular weight of 352.32 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-bromophenyl]methyl]propan-2-amine is sourced from PubChem (CID 79929693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).