1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine

C15H22FN3 — CID 79974913

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine
SMILESCNC(c1cc(C)cc(F)c1)C1CN2CCN1CC2
InChIInChI=1S/C15H22FN3/c1-11-7-12(9-13(16)8-11)15(17-2)14-10-18-3-5-19(14)6-4-18/h7-9,14-15,17H,3-6,10H2,1-2H3
InChIKeyBVYQGVYGZSOTMH-UHFFFAOYSA-N
MW263.36 g/mol
LogP1.39
Rot. Bonds3

About 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine (PubChem CID 79974913) 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-(3-fluoro-5-methylphenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine
PubChem CID79974913
Molecular FormulaC15H22FN3
Molecular Weight263.36 g/mol
Exact Mass263.18
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine
SMILESCNC(c1cc(C)cc(F)c1)C1CN2CCN1CC2
InChIInChI=1S/C15H22FN3/c1-11-7-12(9-13(16)8-11)15(17-2)14-10-18-3-5-19(14)6-4-18/h7-9,14-15,17H,3-6,10H2,1-2H3
InChIKeyBVYQGVYGZSOTMH-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-(4-fluoro-2-methylphenyl)-N-methylmethanamine
CID 79973661
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine
CID 79974832
1-(3-fluoro-5-methylphenyl)-N-methyl-1-(2-methylcyclopropyl)methanamine
CID 79704372
1-cyclobutyl-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine
CID 79705578
[1,4-diazabicyclo[2.2.2]octan-2-yl-(3-methylphenyl)methyl]hydrazine
CID 105249950
1-(6-bicyclo[3.1.0]hexanyl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine
CID 105016349
1-(3-fluoro-5-methylphenyl)-N-methyl-1-(oxan-4-yl)methanamine
CID 79703603
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4-difluorophenyl)methyl]ethanamine
CID 79974432
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-fluorophenyl)methyl]propan-1-amine
CID 79974780
1-(2,3-dihydro-1H-inden-2-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine
CID 79703756
2-(2-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylethanamine
CID 79974245
1-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine
CID 113289751

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine (CID 79974913) is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine is CNC(c1cc(C)cc(F)c1)C1CN2CCN1CC2.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine?
The InChIKey is BVYQGVYGZSOTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3/c1-11-7-12(9-13(16)8-11)15(17-2)14-10-18-3-5-19(14)6-4-18/h7-9,14-15,17H,3-6,10H2,1-2H3.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine?
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(3-fluoro-5-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-(3-fluoro-5-methylphenyl)-N-methylmethanamine is sourced from PubChem (CID 79974913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).