3-[[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]benzonitrile

C18H21N3 — CID 11943560

IUPAC3-[[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]benzonitrile
SMILESC#C[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1cccc(C#N)c1
InChIInChI=1S/C18H21N3/c1-2-16-13-21-7-6-17(16)9-18(21)12-20-11-15-5-3-4-14(8-15)10-19/h1,3-5,8,16-18,20H,6-7,9,11-13H2/t16-,17-,18+/m0/s1
InChIKeyMEKZMTYOESBGFQ-OKZBNKHCSA-N
MW279.39 g/mol
LogP1.99
Rot. Bonds4

About 3-[[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]benzonitrile

3-[[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]benzonitrile (PubChem CID 11943560) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 3-[[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]benzonitrile
PubChem CID11943560
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name3-[[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]benzonitrile
SMILESC#C[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1cccc(C#N)c1
InChIInChI=1S/C18H21N3/c1-2-16-13-21-7-6-17(16)9-18(21)12-20-11-15-5-3-4-14(8-15)10-19/h1,3-5,8,16-18,20H,6-7,9,11-13H2/t16-,17-,18+/m0/s1
InChIKeyMEKZMTYOESBGFQ-OKZBNKHCSA-N
XLogP1.99
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]benzonitrile (CID 11943560) is 3-[[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]benzonitrile is C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1cccc(C#N)c1.
What is the InChIKey of 3-[[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]benzonitrile?
The InChIKey is MEKZMTYOESBGFQ-OKZBNKHCSA-N. The full InChI is InChI=1S/C18H21N3/c1-2-16-13-21-7-6-17(16)9-18(21)12-20-11-15-5-3-4-14(8-15)10-19/h1,3-5,8,16-18,20H,6-7,9,11-13H2/t16-,17-,18+/m0/s1.
What are the key properties of 3-[[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]benzonitrile?
3-[[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]benzonitrile has a molecular weight of 279.39 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]benzonitrile is sourced from PubChem (CID 11943560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).