4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile

C16H21N3 — CID 79170479

IUPAC4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile
SMILESCc1ccc(C#N)c(N2CCC3CCC(C2)N3C)c1
InChIInChI=1S/C16H21N3/c1-12-3-4-13(10-17)16(9-12)19-8-7-14-5-6-15(11-19)18(14)2/h3-4,9,14-15H,5-8,11H2,1-2H3
InChIKeyCMHOTHZSPSWLPH-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.54
Rot. Bonds1

About 4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile

4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile (PubChem CID 79170479) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile.

Molecular Properties

Compound Name4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile
PubChem CID79170479
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile
SMILESCc1ccc(C#N)c(N2CCC3CCC(C2)N3C)c1
InChIInChI=1S/C16H21N3/c1-12-3-4-13(10-17)16(9-12)19-8-7-14-5-6-15(11-19)18(14)2/h3-4,9,14-15H,5-8,11H2,1-2H3
InChIKeyCMHOTHZSPSWLPH-UHFFFAOYSA-N
XLogP2.54
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile?
The IUPAC name of 4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile (CID 79170479) is 4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile.
What is the SMILES notation for 4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile?
The canonical SMILES for 4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile is Cc1ccc(C#N)c(N2CCC3CCC(C2)N3C)c1.
What is the InChIKey of 4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile?
The InChIKey is CMHOTHZSPSWLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-12-3-4-13(10-17)16(9-12)19-8-7-14-5-6-15(11-19)18(14)2/h3-4,9,14-15H,5-8,11H2,1-2H3.
What are the key properties of 4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile?
4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile has a molecular weight of 255.36 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile is sourced from PubChem (CID 79170479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).