4-[(1-tricyclo[4.3.1.13,8]undecanylamino)methyl]benzonitrile

C19H24N2 — CID 123288938

IUPAC4-[(1-tricyclo[4.3.1.13,8]undecanylamino)methyl]benzonitrile
SMILESN#Cc1ccc(CNC23CC4CCC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H24N2/c20-12-14-1-3-15(4-2-14)13-21-19-9-16-5-6-17(10-19)8-18(7-16)11-19/h1-4,16-18,21H,5-11,13H2
InChIKeyVCGAGYHQFKFXHQ-UHFFFAOYSA-N
MW280.41 g/mol
LogP4.01
Rot. Bonds3

About 4-[(1-tricyclo[4.3.1.13,8]undecanylamino)methyl]benzonitrile

4-[(1-tricyclo[4.3.1.13,8]undecanylamino)methyl]benzonitrile (PubChem CID 123288938) has the molecular formula C19H24N2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 4-[(1-tricyclo[4.3.1.13,8]undecanylamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(1-tricyclo[4.3.1.13,8]undecanylamino)methyl]benzonitrile
PubChem CID123288938
Molecular FormulaC19H24N2
Molecular Weight280.41 g/mol
Exact Mass280.19
IUPAC Name4-[(1-tricyclo[4.3.1.13,8]undecanylamino)methyl]benzonitrile
SMILESN#Cc1ccc(CNC23CC4CCC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H24N2/c20-12-14-1-3-15(4-2-14)13-21-19-9-16-5-6-17(10-19)8-18(7-16)11-19/h1-4,16-18,21H,5-11,13H2
InChIKeyVCGAGYHQFKFXHQ-UHFFFAOYSA-N
XLogP4.01
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-tricyclo[4.3.1.13,8]undecanylamino)methyl]benzonitrile?
The IUPAC name of 4-[(1-tricyclo[4.3.1.13,8]undecanylamino)methyl]benzonitrile (CID 123288938) is 4-[(1-tricyclo[4.3.1.13,8]undecanylamino)methyl]benzonitrile.
What is the SMILES notation for 4-[(1-tricyclo[4.3.1.13,8]undecanylamino)methyl]benzonitrile?
The canonical SMILES for 4-[(1-tricyclo[4.3.1.13,8]undecanylamino)methyl]benzonitrile is N#Cc1ccc(CNC23CC4CCC(CC(C4)C2)C3)cc1.
What is the InChIKey of 4-[(1-tricyclo[4.3.1.13,8]undecanylamino)methyl]benzonitrile?
The InChIKey is VCGAGYHQFKFXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2/c20-12-14-1-3-15(4-2-14)13-21-19-9-16-5-6-17(10-19)8-18(7-16)11-19/h1-4,16-18,21H,5-11,13H2.
What are the key properties of 4-[(1-tricyclo[4.3.1.13,8]undecanylamino)methyl]benzonitrile?
4-[(1-tricyclo[4.3.1.13,8]undecanylamino)methyl]benzonitrile has a molecular weight of 280.41 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-tricyclo[4.3.1.13,8]undecanylamino)methyl]benzonitrile is sourced from PubChem (CID 123288938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).