N-[6-(3,4-dimethylphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine

C21H27N3 — CID 77302098

IUPACN-[6-(3,4-dimethylphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1ccc(-c2ccc(NC3C4CCN(CC4)C3C)cn2)cc1C
InChIInChI=1S/C21H27N3/c1-14-4-5-18(12-15(14)2)20-7-6-19(13-22-20)23-21-16(3)24-10-8-17(21)9-11-24/h4-7,12-13,16-17,21,23H,8-11H2,1-3H3
InChIKeyURGBSTJFJUBVBE-UHFFFAOYSA-N
MW321.47 g/mol
LogP4.26
Rot. Bonds3

About N-[6-(3,4-dimethylphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine

N-[6-(3,4-dimethylphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 77302098) has the molecular formula C21H27N3 and a molecular weight of 321.47 g/mol. Its IUPAC name is N-[6-(3,4-dimethylphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[6-(3,4-dimethylphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID77302098
Molecular FormulaC21H27N3
Molecular Weight321.47 g/mol
Exact Mass321.22
IUPAC NameN-[6-(3,4-dimethylphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1ccc(-c2ccc(NC3C4CCN(CC4)C3C)cn2)cc1C
InChIInChI=1S/C21H27N3/c1-14-4-5-18(12-15(14)2)20-7-6-19(13-22-20)23-21-16(3)24-10-8-17(21)9-11-24/h4-7,12-13,16-17,21,23H,8-11H2,1-3H3
InChIKeyURGBSTJFJUBVBE-UHFFFAOYSA-N
XLogP4.26
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[6-(3,4-dimethylphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[6-(3,4-dimethylphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine (CID 77302098) is N-[6-(3,4-dimethylphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[6-(3,4-dimethylphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[6-(3,4-dimethylphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine is Cc1ccc(-c2ccc(NC3C4CCN(CC4)C3C)cn2)cc1C.
What is the InChIKey of N-[6-(3,4-dimethylphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is URGBSTJFJUBVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3/c1-14-4-5-18(12-15(14)2)20-7-6-19(13-22-20)23-21-16(3)24-10-8-17(21)9-11-24/h4-7,12-13,16-17,21,23H,8-11H2,1-3H3.
What are the key properties of N-[6-(3,4-dimethylphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
N-[6-(3,4-dimethylphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 321.47 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3,4-dimethylphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 77302098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).