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

C20H25N3 — CID 67492165

IUPAC(2R,3S)-2-methyl-N-[5-(3-methylphenyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1cccc(-c2ccc(N[C@H]3C4CCN(CC4)[C@@H]3C)nc2)c1
InChIInChI=1S/C20H25N3/c1-14-4-3-5-17(12-14)18-6-7-19(21-13-18)22-20-15(2)23-10-8-16(20)9-11-23/h3-7,12-13,15-16,20H,8-11H2,1-2H3,(H,21,22)/t15-,20-/m1/s1
InChIKeyJCAFEYGKHMQJGD-FOIQADDNSA-N
MW307.44 g/mol
LogP3.95
Rot. Bonds3

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

(2R,3S)-2-methyl-N-[5-(3-methylphenyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 67492165) has the molecular formula C20H25N3 and a molecular weight of 307.44 g/mol. Its IUPAC name is (2R,3S)-2-methyl-N-[5-(3-methylphenyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(2R,3S)-2-methyl-N-[5-(3-methylphenyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID67492165
Molecular FormulaC20H25N3
Molecular Weight307.44 g/mol
Exact Mass307.20
IUPAC Name(2R,3S)-2-methyl-N-[5-(3-methylphenyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1cccc(-c2ccc(N[C@H]3C4CCN(CC4)[C@@H]3C)nc2)c1
InChIInChI=1S/C20H25N3/c1-14-4-3-5-17(12-14)18-6-7-19(21-13-18)22-20-15(2)23-10-8-16(20)9-11-23/h3-7,12-13,15-16,20H,8-11H2,1-2H3,(H,21,22)/t15-,20-/m1/s1
InChIKeyJCAFEYGKHMQJGD-FOIQADDNSA-N
XLogP3.95
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-methyl-N-[5-(3-methylphenyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (2R,3S)-2-methyl-N-[5-(3-methylphenyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 67492165) is (2R,3S)-2-methyl-N-[5-(3-methylphenyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (2R,3S)-2-methyl-N-[5-(3-methylphenyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (2R,3S)-2-methyl-N-[5-(3-methylphenyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine is Cc1cccc(-c2ccc(N[C@H]3C4CCN(CC4)[C@@H]3C)nc2)c1.
What is the InChIKey of (2R,3S)-2-methyl-N-[5-(3-methylphenyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is JCAFEYGKHMQJGD-FOIQADDNSA-N. The full InChI is InChI=1S/C20H25N3/c1-14-4-3-5-17(12-14)18-6-7-19(21-13-18)22-20-15(2)23-10-8-16(20)9-11-23/h3-7,12-13,15-16,20H,8-11H2,1-2H3,(H,21,22)/t15-,20-/m1/s1.
What are the key properties of (2R,3S)-2-methyl-N-[5-(3-methylphenyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine?
(2R,3S)-2-methyl-N-[5-(3-methylphenyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 307.44 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-methyl-N-[5-(3-methylphenyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 67492165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).