1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methylsulfanylphenyl)methyl]methanamine

C18H26N2S — CID 11943532

IUPAC1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methylsulfanylphenyl)methyl]methanamine
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc(SC)cc1
InChIInChI=1S/C18H26N2S/c1-3-15-13-20-9-8-16(15)10-17(20)12-19-11-14-4-6-18(21-2)7-5-14/h3-7,15-17,19H,1,8-13H2,2H3/t15-,16-,17+/m0/s1
InChIKeySGBWOGRCJGXWOP-YESZJQIVSA-N
MW302.49 g/mol
LogP3.39
Rot. Bonds6

About 1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methylsulfanylphenyl)methyl]methanamine

1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methylsulfanylphenyl)methyl]methanamine (PubChem CID 11943532) has the molecular formula C18H26N2S and a molecular weight of 302.49 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methylsulfanylphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methylsulfanylphenyl)methyl]methanamine
PubChem CID11943532
Molecular FormulaC18H26N2S
Molecular Weight302.49 g/mol
Exact Mass302.18
IUPAC Name1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methylsulfanylphenyl)methyl]methanamine
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc(SC)cc1
InChIInChI=1S/C18H26N2S/c1-3-15-13-20-9-8-16(15)10-17(20)12-19-11-14-4-6-18(21-2)7-5-14/h3-7,15-17,19H,1,8-13H2,2H3/t15-,16-,17+/m0/s1
InChIKeySGBWOGRCJGXWOP-YESZJQIVSA-N
XLogP3.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methylsulfanylphenyl)methyl]methanamine?
The IUPAC name of 1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methylsulfanylphenyl)methyl]methanamine (CID 11943532) is 1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methylsulfanylphenyl)methyl]methanamine.
What is the SMILES notation for 1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methylsulfanylphenyl)methyl]methanamine?
The canonical SMILES for 1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methylsulfanylphenyl)methyl]methanamine is C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc(SC)cc1.
What is the InChIKey of 1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methylsulfanylphenyl)methyl]methanamine?
The InChIKey is SGBWOGRCJGXWOP-YESZJQIVSA-N. The full InChI is InChI=1S/C18H26N2S/c1-3-15-13-20-9-8-16(15)10-17(20)12-19-11-14-4-6-18(21-2)7-5-14/h3-7,15-17,19H,1,8-13H2,2H3/t15-,16-,17+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methylsulfanylphenyl)methyl]methanamine?
1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methylsulfanylphenyl)methyl]methanamine has a molecular weight of 302.49 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methylsulfanylphenyl)methyl]methanamine is sourced from PubChem (CID 11943532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).