4-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)benzonitrile

C15H19N3 — CID 115313676

IUPAC4-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)benzonitrile
SMILESN#Cc1ccc(CN2CCC3CCC(C2)N3)cc1
InChIInChI=1S/C15H19N3/c16-9-12-1-3-13(4-2-12)10-18-8-7-14-5-6-15(11-18)17-14/h1-4,14-15,17H,5-8,10-11H2
InChIKeyVLMAUOCIHRTKKH-UHFFFAOYSA-N
MW241.34 g/mol
LogP1.88
Rot. Bonds2

About 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)benzonitrile

4-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)benzonitrile (PubChem CID 115313676) has the molecular formula C15H19N3 and a molecular weight of 241.34 g/mol. Its IUPAC name is 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)benzonitrile.

Molecular Properties

Compound Name4-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)benzonitrile
PubChem CID115313676
Molecular FormulaC15H19N3
Molecular Weight241.34 g/mol
Exact Mass241.16
IUPAC Name4-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)benzonitrile
SMILESN#Cc1ccc(CN2CCC3CCC(C2)N3)cc1
InChIInChI=1S/C15H19N3/c16-9-12-1-3-13(4-2-12)10-18-8-7-14-5-6-15(11-18)17-14/h1-4,14-15,17H,5-8,10-11H2
InChIKeyVLMAUOCIHRTKKH-UHFFFAOYSA-N
XLogP1.88
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 78930300
3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 81491207
3-[(3,4-dichlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927603
3-[(3-chlorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927254
1-[(4-cyanophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 55149332
4-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86311190
3-[[4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927636
4-[[(3S)-3-aminopiperidin-1-yl]methyl]benzonitrile
CID 24904949
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzonitrile
CID 25248763
4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
CID 66392884
4-(1-benzylpiperidin-4-yl)benzonitrile
CID 70029902
4-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 113235336

Frequently Asked Questions

What is the IUPAC name of 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)benzonitrile?
The IUPAC name of 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)benzonitrile (CID 115313676) is 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)benzonitrile.
What is the SMILES notation for 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)benzonitrile?
The canonical SMILES for 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)benzonitrile is N#Cc1ccc(CN2CCC3CCC(C2)N3)cc1.
What is the InChIKey of 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)benzonitrile?
The InChIKey is VLMAUOCIHRTKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3/c16-9-12-1-3-13(4-2-12)10-18-8-7-14-5-6-15(11-18)17-14/h1-4,14-15,17H,5-8,10-11H2.
What are the key properties of 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)benzonitrile?
4-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)benzonitrile has a molecular weight of 241.34 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)benzonitrile is sourced from PubChem (CID 115313676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).