2-[4-[(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)methyl]phenyl]benzonitrile

C22H22N2 — CID 171971847

IUPAC2-[4-[(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)methyl]phenyl]benzonitrile
SMILESCN1C2C=C(Cc3ccc(-c4ccccc4C#N)cc3)CC1CC2
InChIInChI=1S/C22H22N2/c1-24-20-10-11-21(24)14-17(13-20)12-16-6-8-18(9-7-16)22-5-3-2-4-19(22)15-23/h2-9,13,20-21H,10-12,14H2,1H3
InChIKeyCMXJQPMQBBSLNP-UHFFFAOYSA-N
MW314.43 g/mol
LogP4.56
Rot. Bonds3

About 2-[4-[(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)methyl]phenyl]benzonitrile

2-[4-[(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)methyl]phenyl]benzonitrile (PubChem CID 171971847) has the molecular formula C22H22N2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-[4-[(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)methyl]phenyl]benzonitrile
PubChem CID171971847
Molecular FormulaC22H22N2
Molecular Weight314.43 g/mol
Exact Mass314.18
IUPAC Name2-[4-[(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)methyl]phenyl]benzonitrile
SMILESCN1C2C=C(Cc3ccc(-c4ccccc4C#N)cc3)CC1CC2
InChIInChI=1S/C22H22N2/c1-24-20-10-11-21(24)14-17(13-20)12-16-6-8-18(9-7-16)22-5-3-2-4-19(22)15-23/h2-9,13,20-21H,10-12,14H2,1H3
InChIKeyCMXJQPMQBBSLNP-UHFFFAOYSA-N
XLogP4.56
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)methyl]phenyl]benzonitrile (CID 171971847) is 2-[4-[(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)methyl]phenyl]benzonitrile is CN1C2C=C(Cc3ccc(-c4ccccc4C#N)cc3)CC1CC2.
What is the InChIKey of 2-[4-[(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)methyl]phenyl]benzonitrile?
The InChIKey is CMXJQPMQBBSLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2/c1-24-20-10-11-21(24)14-17(13-20)12-16-6-8-18(9-7-16)22-5-3-2-4-19(22)15-23/h2-9,13,20-21H,10-12,14H2,1H3.
What are the key properties of 2-[4-[(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)methyl]phenyl]benzonitrile?
2-[4-[(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)methyl]phenyl]benzonitrile has a molecular weight of 314.43 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 171971847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).