3-[1-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]benzonitrile

C18H25N3 — CID 65471212

IUPAC3-[1-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]benzonitrile
SMILESCC(NC1CC2CCCC(C1)N2C)c1cccc(C#N)c1
InChIInChI=1S/C18H25N3/c1-13(15-6-3-5-14(9-15)12-19)20-16-10-17-7-4-8-18(11-16)21(17)2/h3,5-6,9,13,16-18,20H,4,7-8,10-11H2,1-2H3
InChIKeyYBTOADAJUIGSLS-UHFFFAOYSA-N
MW283.42 g/mol
LogP3.22
Rot. Bonds3

About 3-[1-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]benzonitrile

3-[1-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]benzonitrile (PubChem CID 65471212) has the molecular formula C18H25N3 and a molecular weight of 283.42 g/mol. Its IUPAC name is 3-[1-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]benzonitrile
PubChem CID65471212
Molecular FormulaC18H25N3
Molecular Weight283.42 g/mol
Exact Mass283.20
IUPAC Name3-[1-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]benzonitrile
SMILESCC(NC1CC2CCCC(C1)N2C)c1cccc(C#N)c1
InChIInChI=1S/C18H25N3/c1-13(15-6-3-5-14(9-15)12-19)20-16-10-17-7-4-8-18(11-16)21(17)2/h3,5-6,9,13,16-18,20H,4,7-8,10-11H2,1-2H3
InChIKeyYBTOADAJUIGSLS-UHFFFAOYSA-N
XLogP3.22
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]benzonitrile?
The IUPAC name of 3-[1-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]benzonitrile (CID 65471212) is 3-[1-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]benzonitrile.
What is the SMILES notation for 3-[1-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]benzonitrile?
The canonical SMILES for 3-[1-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]benzonitrile is CC(NC1CC2CCCC(C1)N2C)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]benzonitrile?
The InChIKey is YBTOADAJUIGSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3/c1-13(15-6-3-5-14(9-15)12-19)20-16-10-17-7-4-8-18(11-16)21(17)2/h3,5-6,9,13,16-18,20H,4,7-8,10-11H2,1-2H3.
What are the key properties of 3-[1-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]benzonitrile?
3-[1-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]benzonitrile has a molecular weight of 283.42 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]benzonitrile is sourced from PubChem (CID 65471212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).