3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzonitrile

C17H23N3 — CID 134792406

IUPAC3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzonitrile
SMILESCC(C)N1CC2CCC(C1)N2Cc1cccc(C#N)c1
InChIInChI=1S/C17H23N3/c1-13(2)19-11-16-6-7-17(12-19)20(16)10-15-5-3-4-14(8-15)9-18/h3-5,8,13,16-17H,6-7,10-12H2,1-2H3
InChIKeyKTRUUJCHLYNAPT-UHFFFAOYSA-N
MW269.39 g/mol
LogP2.62
Rot. Bonds3

About 3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzonitrile

3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzonitrile (PubChem CID 134792406) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is 3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzonitrile
PubChem CID134792406
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzonitrile
SMILESCC(C)N1CC2CCC(C1)N2Cc1cccc(C#N)c1
InChIInChI=1S/C17H23N3/c1-13(2)19-11-16-6-7-17(12-19)20(16)10-15-5-3-4-14(8-15)9-18/h3-5,8,13,16-17H,6-7,10-12H2,1-2H3
InChIKeyKTRUUJCHLYNAPT-UHFFFAOYSA-N
XLogP2.62
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile
CID 67276098
3-propan-2-yl-8-[(3-thiophen-3-ylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octane
CID 134790070
3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]benzonitrile
CID 28716590
3-[(4-cyclobutyl-2-propan-2-ylpiperazin-1-yl)methyl]benzonitrile
CID 134204297
6-benzyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane
CID 126752893
3-[[2-(1-aminoethyl)piperidin-1-yl]methyl]benzonitrile
CID 63254536
8-[(3-cyanophenyl)methyl]-N-(2-fluorophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 134788825
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
1-(3-cyanophenyl)-N-[(3S,4R)-4-methyl-1-propan-2-ylpyrrolidin-3-yl]methanesulfonamide
CID 129425600
3-[(2,4-dimethylpiperazin-1-yl)methyl]benzonitrile
CID 71877621
3-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzonitrile
CID 80505133
3-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzonitrile
CID 133109786

Frequently Asked Questions

What is the IUPAC name of 3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzonitrile?
The IUPAC name of 3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzonitrile (CID 134792406) is 3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzonitrile is CC(C)N1CC2CCC(C1)N2Cc1cccc(C#N)c1.
What is the InChIKey of 3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzonitrile?
The InChIKey is KTRUUJCHLYNAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3/c1-13(2)19-11-16-6-7-17(12-19)20(16)10-15-5-3-4-14(8-15)9-18/h3-5,8,13,16-17H,6-7,10-12H2,1-2H3.
What are the key properties of 3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzonitrile?
3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzonitrile has a molecular weight of 269.39 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzonitrile is sourced from PubChem (CID 134792406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).