2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromobenzonitrile

C16H19BrN2 — CID 114901484

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromobenzonitrile
SMILESN#Cc1ccc(Br)cc1N1CCC2CCCCC2C1
InChIInChI=1S/C16H19BrN2/c17-15-6-5-13(10-18)16(9-15)19-8-7-12-3-1-2-4-14(12)11-19/h5-6,9,12,14H,1-4,7-8,11H2
InChIKeyYTGSXGVNEQBQEU-UHFFFAOYSA-N
MW319.25 g/mol
LogP4.34
Rot. Bonds1

About 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromobenzonitrile

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromobenzonitrile (PubChem CID 114901484) has the molecular formula C16H19BrN2 and a molecular weight of 319.25 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromobenzonitrile.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromobenzonitrile
PubChem CID114901484
Molecular FormulaC16H19BrN2
Molecular Weight319.25 g/mol
Exact Mass318.07
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromobenzonitrile
SMILESN#Cc1ccc(Br)cc1N1CCC2CCCCC2C1
InChIInChI=1S/C16H19BrN2/c17-15-6-5-13(10-18)16(9-15)19-8-7-12-3-1-2-4-14(12)11-19/h5-6,9,12,14H,1-4,7-8,11H2
InChIKeyYTGSXGVNEQBQEU-UHFFFAOYSA-N
XLogP4.34
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromobenzonitrile with MolForge

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Related Compounds

4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzonitrile
CID 114902056
2-(3-aminopyrrolidin-1-yl)-4-bromobenzonitrile
CID 112694717
4-bromo-2-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 112694716
4-bromo-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile
CID 114905705
2-(azocan-1-yl)-4-bromobenzonitrile
CID 112694673
4-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile
CID 112694656
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromo-N'-hydroxybenzenecarboximidamide
CID 114903916
2-[4-(1-aminoethyl)piperidin-1-yl]-4-bromobenzonitrile
CID 114905514
4-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 171996152
4-bromo-2-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile
CID 114218416
4-bromo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile
CID 114902106
5-bromo-2-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
CID 112694720

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromobenzonitrile?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromobenzonitrile (CID 114901484) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromobenzonitrile.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromobenzonitrile?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromobenzonitrile is N#Cc1ccc(Br)cc1N1CCC2CCCCC2C1.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromobenzonitrile?
The InChIKey is YTGSXGVNEQBQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2/c17-15-6-5-13(10-18)16(9-15)19-8-7-12-3-1-2-4-14(12)11-19/h5-6,9,12,14H,1-4,7-8,11H2.
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromobenzonitrile?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromobenzonitrile has a molecular weight of 319.25 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromobenzonitrile is sourced from PubChem (CID 114901484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).