2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-bromobenzonitrile

C16H14BrN3 — CID 114885032

IUPAC2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-bromobenzonitrile
SMILESN#Cc1c(Br)cccc1N1CCc2cccc(N)c2C1
InChIInChI=1S/C16H14BrN3/c17-14-4-2-6-16(12(14)9-18)20-8-7-11-3-1-5-15(19)13(11)10-20/h1-6H,7-8,10,19H2
InChIKeyOQOFTMDFPNGLLD-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.47
Rot. Bonds1

About 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-bromobenzonitrile

2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-bromobenzonitrile (PubChem CID 114885032) has the molecular formula C16H14BrN3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-bromobenzonitrile.

Molecular Properties

Compound Name2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-bromobenzonitrile
PubChem CID114885032
Molecular FormulaC16H14BrN3
Molecular Weight328.21 g/mol
Exact Mass327.04
IUPAC Name2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-bromobenzonitrile
SMILESN#Cc1c(Br)cccc1N1CCc2cccc(N)c2C1
InChIInChI=1S/C16H14BrN3/c17-14-4-2-6-16(12(14)9-18)20-8-7-11-3-1-5-15(19)13(11)10-20/h1-6H,7-8,10,19H2
InChIKeyOQOFTMDFPNGLLD-UHFFFAOYSA-N
XLogP3.47
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylsulfanylbenzonitrile
CID 114524382
2-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524548
4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbenzonitrile
CID 114524492
4-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carbonitrile
CID 114524411
2-bromo-6-(1,3-thiazolidin-3-yl)benzonitrile
CID 86811062
2-bromo-6-(4-phenylpiperazin-1-yl)benzonitrile
CID 114880480
6-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carbonitrile
CID 133304804
2-bromo-6-(3-hydroxyazetidin-1-yl)benzonitrile
CID 112694708
2-(2-chloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524511
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-bromobenzonitrile
CID 114884917
2-quinolin-4-yl-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524293
2-bromo-6-[4-(dimethylamino)piperidin-1-yl]benzonitrile
CID 86811065

Frequently Asked Questions

What is the IUPAC name of 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-bromobenzonitrile?
The IUPAC name of 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-bromobenzonitrile (CID 114885032) is 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-bromobenzonitrile.
What is the SMILES notation for 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-bromobenzonitrile?
The canonical SMILES for 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-bromobenzonitrile is N#Cc1c(Br)cccc1N1CCc2cccc(N)c2C1.
What is the InChIKey of 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-bromobenzonitrile?
The InChIKey is OQOFTMDFPNGLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3/c17-14-4-2-6-16(12(14)9-18)20-8-7-11-3-1-5-15(19)13(11)10-20/h1-6H,7-8,10,19H2.
What are the key properties of 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-bromobenzonitrile?
2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-bromobenzonitrile has a molecular weight of 328.21 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-bromobenzonitrile is sourced from PubChem (CID 114885032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).