1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(4-fluoro-2-methylphenyl)-N-methylmethanamine

C15H22FN3 — CID 79973661

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(4-fluoro-2-methylphenyl)-N-methylmethanamine
SMILESCNC(c1ccc(F)cc1C)C1CN2CCN1CC2
InChIInChI=1S/C15H22FN3/c1-11-9-12(16)3-4-13(11)15(17-2)14-10-18-5-7-19(14)8-6-18/h3-4,9,14-15,17H,5-8,10H2,1-2H3
InChIKeyGBYJOSIQAIWBRH-UHFFFAOYSA-N
MW263.36 g/mol
LogP1.39
Rot. Bonds3

About 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(4-fluoro-2-methylphenyl)-N-methylmethanamine

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(4-fluoro-2-methylphenyl)-N-methylmethanamine (PubChem CID 79973661) has the molecular formula C15H22FN3 and a molecular weight of 263.36 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(4-fluoro-2-methylphenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(4-fluoro-2-methylphenyl)-N-methylmethanamine
PubChem CID79973661
Molecular FormulaC15H22FN3
Molecular Weight263.36 g/mol
Exact Mass263.18
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(4-fluoro-2-methylphenyl)-N-methylmethanamine
SMILESCNC(c1ccc(F)cc1C)C1CN2CCN1CC2
InChIInChI=1S/C15H22FN3/c1-11-9-12(16)3-4-13(11)15(17-2)14-10-18-5-7-19(14)8-6-18/h3-4,9,14-15,17H,5-8,10H2,1-2H3
InChIKeyGBYJOSIQAIWBRH-UHFFFAOYSA-N
XLogP1.39
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine
CID 79974913
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4-difluorophenyl)methyl]ethanamine
CID 79974432
2-(2-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylethanamine
CID 79974245
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine
CID 79974832
1-(4,4-difluorocyclohexyl)-1-(4-fluoro-2-methylphenyl)-N-methylmethanamine
CID 105142852
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(5-fluoro-2-methylphenyl)ethanol
CID 105373530
1,4-diazabicyclo[2.2.2]octan-2-yl-(2,3-difluoro-4-methylphenyl)methanamine
CID 107513646
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-fluorophenyl)methyl]propan-1-amine
CID 79974780
1-(2,4-difluorophenyl)-1-(1,4-dimethylpiperazin-2-yl)-N-methylmethanamine
CID 79659009
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2-methylphenyl)methyl]propan-1-amine
CID 79974601
1-(4-fluoro-2-methylphenyl)-N-methyl-1-(4-propylcyclohexyl)methanamine
CID 65422994
1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4,5-trimethylphenyl)methanol
CID 79968771

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(4-fluoro-2-methylphenyl)-N-methylmethanamine?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(4-fluoro-2-methylphenyl)-N-methylmethanamine (CID 79973661) is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(4-fluoro-2-methylphenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(4-fluoro-2-methylphenyl)-N-methylmethanamine?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(4-fluoro-2-methylphenyl)-N-methylmethanamine is CNC(c1ccc(F)cc1C)C1CN2CCN1CC2.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(4-fluoro-2-methylphenyl)-N-methylmethanamine?
The InChIKey is GBYJOSIQAIWBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3/c1-11-9-12(16)3-4-13(11)15(17-2)14-10-18-5-7-19(14)8-6-18/h3-4,9,14-15,17H,5-8,10H2,1-2H3.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(4-fluoro-2-methylphenyl)-N-methylmethanamine?
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(4-fluoro-2-methylphenyl)-N-methylmethanamine has a molecular weight of 263.36 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(4-fluoro-2-methylphenyl)-N-methylmethanamine is sourced from PubChem (CID 79973661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).