4-[[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]-N,N-dimethylaniline

C19H31N3 — CID 44716351

IUPAC4-[[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]-N,N-dimethylaniline
SMILESCC[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc(N(C)C)cc1
InChIInChI=1S/C19H31N3/c1-4-16-14-22-10-9-17(16)11-19(22)13-20-12-15-5-7-18(8-6-15)21(2)3/h5-8,16-17,19-20H,4,9-14H2,1-3H3/t16-,17-,19+/m0/s1
InChIKeyLRBSKRXXNDZCPJ-JENIJYKNSA-N
MW301.48 g/mol
LogP2.96
Rot. Bonds6

About 4-[[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]-N,N-dimethylaniline

4-[[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]-N,N-dimethylaniline (PubChem CID 44716351) has the molecular formula C19H31N3 and a molecular weight of 301.48 g/mol. Its IUPAC name is 4-[[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]-N,N-dimethylaniline
PubChem CID44716351
Molecular FormulaC19H31N3
Molecular Weight301.48 g/mol
Exact Mass301.25
IUPAC Name4-[[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]-N,N-dimethylaniline
SMILESCC[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc(N(C)C)cc1
InChIInChI=1S/C19H31N3/c1-4-16-14-22-10-9-17(16)11-19(22)13-20-12-15-5-7-18(8-6-15)21(2)3/h5-8,16-17,19-20H,4,9-14H2,1-3H3/t16-,17-,19+/m0/s1
InChIKeyLRBSKRXXNDZCPJ-JENIJYKNSA-N
XLogP2.96
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]-N,N-dimethylaniline (CID 44716351) is 4-[[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]-N,N-dimethylaniline is CC[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc(N(C)C)cc1.
What is the InChIKey of 4-[[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]-N,N-dimethylaniline?
The InChIKey is LRBSKRXXNDZCPJ-JENIJYKNSA-N. The full InChI is InChI=1S/C19H31N3/c1-4-16-14-22-10-9-17(16)11-19(22)13-20-12-15-5-7-18(8-6-15)21(2)3/h5-8,16-17,19-20H,4,9-14H2,1-3H3/t16-,17-,19+/m0/s1.
What are the key properties of 4-[[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]-N,N-dimethylaniline?
4-[[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]-N,N-dimethylaniline has a molecular weight of 301.48 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 44716351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).