1,2-dimethyl-4-(4-phenylphenyl)-2-azabicyclo[2.2.2]octane

C21H25N — CID 137421914

IUPAC1,2-dimethyl-4-(4-phenylphenyl)-2-azabicyclo[2.2.2]octane
SMILESCN1CC2(c3ccc(-c4ccccc4)cc3)CCC1(C)CC2
InChIInChI=1S/C21H25N/c1-20-12-14-21(15-13-20,16-22(20)2)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11H,12-16H2,1-2H3
InChIKeyNMNBCSWJOODSPF-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.87
Rot. Bonds2

About 1,2-dimethyl-4-(4-phenylphenyl)-2-azabicyclo[2.2.2]octane

1,2-dimethyl-4-(4-phenylphenyl)-2-azabicyclo[2.2.2]octane (PubChem CID 137421914) has the molecular formula C21H25N and a molecular weight of 291.44 g/mol. Its IUPAC name is 1,2-dimethyl-4-(4-phenylphenyl)-2-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1,2-dimethyl-4-(4-phenylphenyl)-2-azabicyclo[2.2.2]octane
PubChem CID137421914
Molecular FormulaC21H25N
Molecular Weight291.44 g/mol
Exact Mass291.20
IUPAC Name1,2-dimethyl-4-(4-phenylphenyl)-2-azabicyclo[2.2.2]octane
SMILESCN1CC2(c3ccc(-c4ccccc4)cc3)CCC1(C)CC2
InChIInChI=1S/C21H25N/c1-20-12-14-21(15-13-20,16-22(20)2)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11H,12-16H2,1-2H3
InChIKeyNMNBCSWJOODSPF-UHFFFAOYSA-N
XLogP4.87
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-(4-phenylphenyl)-2-azabicyclo[2.2.2]octane?
The IUPAC name of 1,2-dimethyl-4-(4-phenylphenyl)-2-azabicyclo[2.2.2]octane (CID 137421914) is 1,2-dimethyl-4-(4-phenylphenyl)-2-azabicyclo[2.2.2]octane.
What is the SMILES notation for 1,2-dimethyl-4-(4-phenylphenyl)-2-azabicyclo[2.2.2]octane?
The canonical SMILES for 1,2-dimethyl-4-(4-phenylphenyl)-2-azabicyclo[2.2.2]octane is CN1CC2(c3ccc(-c4ccccc4)cc3)CCC1(C)CC2.
What is the InChIKey of 1,2-dimethyl-4-(4-phenylphenyl)-2-azabicyclo[2.2.2]octane?
The InChIKey is NMNBCSWJOODSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N/c1-20-12-14-21(15-13-20,16-22(20)2)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11H,12-16H2,1-2H3.
What are the key properties of 1,2-dimethyl-4-(4-phenylphenyl)-2-azabicyclo[2.2.2]octane?
1,2-dimethyl-4-(4-phenylphenyl)-2-azabicyclo[2.2.2]octane has a molecular weight of 291.44 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-(4-phenylphenyl)-2-azabicyclo[2.2.2]octane is sourced from PubChem (CID 137421914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).