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

C20H26N4 — CID 67491864

IUPAC(2R,3S)-N-[6-(3,5-dimethylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1cc(C)cc(-c2ccc(N[C@H]3C4CCN(CC4)[C@@H]3C)nn2)c1
InChIInChI=1S/C20H26N4/c1-13-10-14(2)12-17(11-13)18-4-5-19(23-22-18)21-20-15(3)24-8-6-16(20)7-9-24/h4-5,10-12,15-16,20H,6-9H2,1-3H3,(H,21,23)/t15-,20-/m1/s1
InChIKeyUZGITKLQGKSBJO-FOIQADDNSA-N
MW322.46 g/mol
LogP3.66
Rot. Bonds3

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

(2R,3S)-N-[6-(3,5-dimethylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 67491864) has the molecular formula C20H26N4 and a molecular weight of 322.46 g/mol. Its IUPAC name is (2R,3S)-N-[6-(3,5-dimethylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(2R,3S)-N-[6-(3,5-dimethylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID67491864
Molecular FormulaC20H26N4
Molecular Weight322.46 g/mol
Exact Mass322.22
IUPAC Name(2R,3S)-N-[6-(3,5-dimethylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1cc(C)cc(-c2ccc(N[C@H]3C4CCN(CC4)[C@@H]3C)nn2)c1
InChIInChI=1S/C20H26N4/c1-13-10-14(2)12-17(11-13)18-4-5-19(23-22-18)21-20-15(3)24-8-6-16(20)7-9-24/h4-5,10-12,15-16,20H,6-9H2,1-3H3,(H,21,23)/t15-,20-/m1/s1
InChIKeyUZGITKLQGKSBJO-FOIQADDNSA-N
XLogP3.66
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[6-(3,5-dimethylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (2R,3S)-N-[6-(3,5-dimethylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine (CID 67491864) is (2R,3S)-N-[6-(3,5-dimethylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (2R,3S)-N-[6-(3,5-dimethylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (2R,3S)-N-[6-(3,5-dimethylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine is Cc1cc(C)cc(-c2ccc(N[C@H]3C4CCN(CC4)[C@@H]3C)nn2)c1.
What is the InChIKey of (2R,3S)-N-[6-(3,5-dimethylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is UZGITKLQGKSBJO-FOIQADDNSA-N. The full InChI is InChI=1S/C20H26N4/c1-13-10-14(2)12-17(11-13)18-4-5-19(23-22-18)21-20-15(3)24-8-6-16(20)7-9-24/h4-5,10-12,15-16,20H,6-9H2,1-3H3,(H,21,23)/t15-,20-/m1/s1.
What are the key properties of (2R,3S)-N-[6-(3,5-dimethylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
(2R,3S)-N-[6-(3,5-dimethylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 322.46 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[6-(3,5-dimethylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 67491864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).