4-(3,8-diazabicyclo[3.2.1]octan-8-yl)benzonitrile;dihydrochloride

C13H17Cl2N3 — CID 164578551

IUPAC4-(3,8-diazabicyclo[3.2.1]octan-8-yl)benzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(N2C3CCC2CNC3)cc1
InChIInChI=1S/C13H15N3.2ClH/c14-7-10-1-3-11(4-2-10)16-12-5-6-13(16)9-15-8-12;;/h1-4,12-13,15H,5-6,8-9H2;2*1H
InChIKeyXSNBLONYGKBUGO-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.34
Rot. Bonds1

About 4-(3,8-diazabicyclo[3.2.1]octan-8-yl)benzonitrile;dihydrochloride

4-(3,8-diazabicyclo[3.2.1]octan-8-yl)benzonitrile;dihydrochloride (PubChem CID 164578551) has the molecular formula C13H17Cl2N3 and a molecular weight of 286.21 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-8-yl)benzonitrile;dihydrochloride.

Molecular Properties

Compound Name4-(3,8-diazabicyclo[3.2.1]octan-8-yl)benzonitrile;dihydrochloride
PubChem CID164578551
Molecular FormulaC13H17Cl2N3
Molecular Weight286.21 g/mol
Exact Mass285.08
IUPAC Name4-(3,8-diazabicyclo[3.2.1]octan-8-yl)benzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(N2C3CCC2CNC3)cc1
InChIInChI=1S/C13H15N3.2ClH/c14-7-10-1-3-11(4-2-10)16-12-5-6-13(16)9-15-8-12;;/h1-4,12-13,15H,5-6,8-9H2;2*1H
InChIKeyXSNBLONYGKBUGO-UHFFFAOYSA-N
XLogP2.34
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]benzonitrile
CID 134791610
4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzonitrile
CID 146514101
tert-butyl (5S)-8-(4-cyanophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 167423674
4-[(2S)-2-methylpiperazin-1-yl]benzonitrile
CID 94546154
4-[1-[4-(azetidin-3-yl)piperazin-1-yl]ethyl]benzonitrile
CID 66203853
2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-4,5-difluorobenzonitrile
CID 134499075
4-[[(3R)-pyrrolidin-3-yl]amino]benzonitrile
CID 58254788
6-phenyl-3,6-diazabicyclo[3.1.1]heptane
CID 134243168
4-(3-cyclopropylazetidin-1-yl)benzonitrile
CID 90001838
4-[4-(azetidin-3-yl)piperazine-1-carbonyl]benzonitrile
CID 66203293
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[4-[(3R,4S)-3-methylpiperidin-4-yl]piperazin-1-yl]benzonitrile
CID 70060159

Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-8-yl)benzonitrile;dihydrochloride?
The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-8-yl)benzonitrile;dihydrochloride (CID 164578551) is 4-(3,8-diazabicyclo[3.2.1]octan-8-yl)benzonitrile;dihydrochloride.
What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-8-yl)benzonitrile;dihydrochloride?
The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-8-yl)benzonitrile;dihydrochloride is Cl.Cl.N#Cc1ccc(N2C3CCC2CNC3)cc1.
What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-8-yl)benzonitrile;dihydrochloride?
The InChIKey is XSNBLONYGKBUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3.2ClH/c14-7-10-1-3-11(4-2-10)16-12-5-6-13(16)9-15-8-12;;/h1-4,12-13,15H,5-6,8-9H2;2*1H.
What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-8-yl)benzonitrile;dihydrochloride?
4-(3,8-diazabicyclo[3.2.1]octan-8-yl)benzonitrile;dihydrochloride has a molecular weight of 286.21 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,8-diazabicyclo[3.2.1]octan-8-yl)benzonitrile;dihydrochloride is sourced from PubChem (CID 164578551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).