(2R,3S)-N-[6-(3,5-dimethylphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine

C21H27N3 — CID 67491795

IUPAC(2R,3S)-N-[6-(3,5-dimethylphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1cc(C)cc(-c2ccc(N[C@H]3C4CCN(CC4)[C@@H]3C)cn2)c1
InChIInChI=1S/C21H27N3/c1-14-10-15(2)12-18(11-14)20-5-4-19(13-22-20)23-21-16(3)24-8-6-17(21)7-9-24/h4-5,10-13,16-17,21,23H,6-9H2,1-3H3/t16-,21-/m1/s1
InChIKeyFUSSTYOXKVXFHW-IIBYNOLFSA-N
MW321.47 g/mol
LogP4.26
Rot. Bonds3

About (2R,3S)-N-[6-(3,5-dimethylphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine

(2R,3S)-N-[6-(3,5-dimethylphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 67491795) has the molecular formula C21H27N3 and a molecular weight of 321.47 g/mol. Its IUPAC name is (2R,3S)-N-[6-(3,5-dimethylphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(2R,3S)-N-[6-(3,5-dimethylphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID67491795
Molecular FormulaC21H27N3
Molecular Weight321.47 g/mol
Exact Mass321.22
IUPAC Name(2R,3S)-N-[6-(3,5-dimethylphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1cc(C)cc(-c2ccc(N[C@H]3C4CCN(CC4)[C@@H]3C)cn2)c1
InChIInChI=1S/C21H27N3/c1-14-10-15(2)12-18(11-14)20-5-4-19(13-22-20)23-21-16(3)24-8-6-17(21)7-9-24/h4-5,10-13,16-17,21,23H,6-9H2,1-3H3/t16-,21-/m1/s1
InChIKeyFUSSTYOXKVXFHW-IIBYNOLFSA-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 (2R,3S)-N-[6-(3,5-dimethylphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (2R,3S)-N-[6-(3,5-dimethylphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine (CID 67491795) is (2R,3S)-N-[6-(3,5-dimethylphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (2R,3S)-N-[6-(3,5-dimethylphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (2R,3S)-N-[6-(3,5-dimethylphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine is Cc1cc(C)cc(-c2ccc(N[C@H]3C4CCN(CC4)[C@@H]3C)cn2)c1.
What is the InChIKey of (2R,3S)-N-[6-(3,5-dimethylphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is FUSSTYOXKVXFHW-IIBYNOLFSA-N. The full InChI is InChI=1S/C21H27N3/c1-14-10-15(2)12-18(11-14)20-5-4-19(13-22-20)23-21-16(3)24-8-6-17(21)7-9-24/h4-5,10-13,16-17,21,23H,6-9H2,1-3H3/t16-,21-/m1/s1.
What are the key properties of (2R,3S)-N-[6-(3,5-dimethylphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
(2R,3S)-N-[6-(3,5-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 (2R,3S)-N-[6-(3,5-dimethylphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 67491795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).