2-(3-bromo-2-methylphenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C17H25BrN2 — CID 107639879

IUPAC2-(3-bromo-2-methylphenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCc1c(Br)cccc1N1CC2CCCN2CC1C(C)C
InChIInChI=1S/C17H25BrN2/c1-12(2)17-11-19-9-5-6-14(19)10-20(17)16-8-4-7-15(18)13(16)3/h4,7-8,12,14,17H,5-6,9-11H2,1-3H3
InChIKeyZMBZABREXSRJPK-UHFFFAOYSA-N
MW337.31 g/mol
LogP4.07
Rot. Bonds2

About 2-(3-bromo-2-methylphenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

2-(3-bromo-2-methylphenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 107639879) has the molecular formula C17H25BrN2 and a molecular weight of 337.31 g/mol. Its IUPAC name is 2-(3-bromo-2-methylphenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name2-(3-bromo-2-methylphenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID107639879
Molecular FormulaC17H25BrN2
Molecular Weight337.31 g/mol
Exact Mass336.12
IUPAC Name2-(3-bromo-2-methylphenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCc1c(Br)cccc1N1CC2CCCN2CC1C(C)C
InChIInChI=1S/C17H25BrN2/c1-12(2)17-11-19-9-5-6-14(19)10-20(17)16-8-4-7-15(18)13(16)3/h4,7-8,12,14,17H,5-6,9-11H2,1-3H3
InChIKeyZMBZABREXSRJPK-UHFFFAOYSA-N
XLogP4.07
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chloro-2-methylphenyl)-3-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79917891
2-(2-bromo-3-chlorophenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 103481713
3-propan-2-yl-2-(2,3,4-trifluorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79922695
2-(2,5-dichlorophenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79939361
2-(5-chloro-2-fluorophenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79939914
2-[(2-bromophenyl)methyl]-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79939682
N,N-dimethyl-3-(3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)aniline
CID 115379260
2-(5-chloro-2-methoxyphenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79922709
1-(3-bromo-2-methylphenyl)-5-(2-methylpropyl)-2-propan-2-ylpiperazine
CID 107639844
2-(4-fluoro-3-methylphenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79940092
1-(3-bromo-2-methylphenyl)-N-propan-2-ylpiperidin-3-amine
CID 107639780
2-bromo-6-(2-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide
CID 114882512

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-methylphenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 2-(3-bromo-2-methylphenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 107639879) is 2-(3-bromo-2-methylphenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 2-(3-bromo-2-methylphenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 2-(3-bromo-2-methylphenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is Cc1c(Br)cccc1N1CC2CCCN2CC1C(C)C.
What is the InChIKey of 2-(3-bromo-2-methylphenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is ZMBZABREXSRJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2/c1-12(2)17-11-19-9-5-6-14(19)10-20(17)16-8-4-7-15(18)13(16)3/h4,7-8,12,14,17H,5-6,9-11H2,1-3H3.
What are the key properties of 2-(3-bromo-2-methylphenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
2-(3-bromo-2-methylphenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 337.31 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-methylphenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 107639879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).