4-[1-(1-tert-butyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propoxy]benzonitrile

C21H31N3O — CID 141010933

IUPAC4-[1-(1-tert-butyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propoxy]benzonitrile
SMILESCCC(Oc1ccc(C#N)cc1)N1CC2CNCC(C(C)(C)C)(C2)C1
InChIInChI=1S/C21H31N3O/c1-5-19(25-18-8-6-16(11-22)7-9-18)24-13-17-10-21(15-24,14-23-12-17)20(2,3)4/h6-9,17,19,23H,5,10,12-15H2,1-4H3
InChIKeyVSCRVMMQKQOTDU-UHFFFAOYSA-N
MW341.50 g/mol
LogP3.63
Rot. Bonds4

About 4-[1-(1-tert-butyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propoxy]benzonitrile

4-[1-(1-tert-butyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propoxy]benzonitrile (PubChem CID 141010933) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is 4-[1-(1-tert-butyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[1-(1-tert-butyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propoxy]benzonitrile
PubChem CID141010933
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name4-[1-(1-tert-butyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propoxy]benzonitrile
SMILESCCC(Oc1ccc(C#N)cc1)N1CC2CNCC(C(C)(C)C)(C2)C1
InChIInChI=1S/C21H31N3O/c1-5-19(25-18-8-6-16(11-22)7-9-18)24-13-17-10-21(15-24,14-23-12-17)20(2,3)4/h6-9,17,19,23H,5,10,12-15H2,1-4H3
InChIKeyVSCRVMMQKQOTDU-UHFFFAOYSA-N
XLogP3.63
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(1-ethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-2-hydroxypropoxy]benzonitrile
CID 141010931
ethane;4-hexan-3-yloxybenzonitrile
CID 143097609
4-[(6,6-dimethylmorpholin-2-yl)methoxy]benzonitrile
CID 114775943
4-(4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl)oxybenzonitrile
CID 157032281
4-(2-methyl-1-piperidin-3-ylpropoxy)benzonitrile
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N-[1-(1-adamantyl)ethyl]-2-(4-cyanophenoxy)propanamide
CID 55329308
(4-cyanophenyl) 2-ethylhexanoate
CID 11086042
4-[(1S)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride
CID 171272506
4-(3-methylpiperidin-3-yl)oxybenzonitrile
CID 117052663
2-(4-cyanophenoxy)-3-hydroxypentanoic acid
CID 18408234
4-[2-(bromomethyl)butoxy]benzonitrile
CID 64994964
4-[4-(4-heptan-2-yloxyphenyl)cyclohexyl]benzonitrile
CID 21318420

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-tert-butyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propoxy]benzonitrile?
The IUPAC name of 4-[1-(1-tert-butyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propoxy]benzonitrile (CID 141010933) is 4-[1-(1-tert-butyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propoxy]benzonitrile.
What is the SMILES notation for 4-[1-(1-tert-butyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propoxy]benzonitrile?
The canonical SMILES for 4-[1-(1-tert-butyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propoxy]benzonitrile is CCC(Oc1ccc(C#N)cc1)N1CC2CNCC(C(C)(C)C)(C2)C1.
What is the InChIKey of 4-[1-(1-tert-butyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propoxy]benzonitrile?
The InChIKey is VSCRVMMQKQOTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O/c1-5-19(25-18-8-6-16(11-22)7-9-18)24-13-17-10-21(15-24,14-23-12-17)20(2,3)4/h6-9,17,19,23H,5,10,12-15H2,1-4H3.
What are the key properties of 4-[1-(1-tert-butyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propoxy]benzonitrile?
4-[1-(1-tert-butyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propoxy]benzonitrile has a molecular weight of 341.50 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-tert-butyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propoxy]benzonitrile is sourced from PubChem (CID 141010933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).