N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4-difluorophenyl)methyl]ethanamine

C15H21F2N3 — CID 79974432

IUPACN-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4-difluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(F)cc1F)C1CN2CCN1CC2
InChIInChI=1S/C15H21F2N3/c1-2-18-15(12-4-3-11(16)9-13(12)17)14-10-19-5-7-20(14)8-6-19/h3-4,9,14-15,18H,2,5-8,10H2,1H3
InChIKeyFQUKLJQUHCIDPK-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.62
Rot. Bonds4

About N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4-difluorophenyl)methyl]ethanamine

N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4-difluorophenyl)methyl]ethanamine (PubChem CID 79974432) has the molecular formula C15H21F2N3 and a molecular weight of 281.35 g/mol. Its IUPAC name is N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4-difluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4-difluorophenyl)methyl]ethanamine
PubChem CID79974432
Molecular FormulaC15H21F2N3
Molecular Weight281.35 g/mol
Exact Mass281.17
IUPAC NameN-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4-difluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(F)cc1F)C1CN2CCN1CC2
InChIInChI=1S/C15H21F2N3/c1-2-18-15(12-4-3-11(16)9-13(12)17)14-10-19-5-7-20(14)8-6-19/h3-4,9,14-15,18H,2,5-8,10H2,1H3
InChIKeyFQUKLJQUHCIDPK-UHFFFAOYSA-N
XLogP1.62
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine
CID 106762792
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(4-fluoro-2-methylphenyl)-N-methylmethanamine
CID 79973661
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-fluorophenyl)methyl]propan-1-amine
CID 79974780
3-[1,4-diazabicyclo[2.2.2]octan-2-yl(ethylamino)methyl]pyridin-2-amine
CID 79974436
N-[(3-chloro-4-methylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine
CID 107560540
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(5-methylthiophen-3-yl)methyl]ethanamine
CID 79974081
N-[(2,4-difluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 115387104
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,4-difluorophenyl)ethanol
CID 79968890
N-[(2,4-difluorophenyl)-(2-methyloxolan-3-yl)methyl]ethanamine
CID 79758597
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine
CID 79974913
2-(2-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylethanamine
CID 79974245
1-(2,4-difluorophenyl)-1-(1,4-dimethylpiperazin-2-yl)-N-methylmethanamine
CID 79659009

Frequently Asked Questions

What is the IUPAC name of N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4-difluorophenyl)methyl]ethanamine?
The IUPAC name of N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4-difluorophenyl)methyl]ethanamine (CID 79974432) is N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4-difluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4-difluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4-difluorophenyl)methyl]ethanamine is CCNC(c1ccc(F)cc1F)C1CN2CCN1CC2.
What is the InChIKey of N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4-difluorophenyl)methyl]ethanamine?
The InChIKey is FQUKLJQUHCIDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3/c1-2-18-15(12-4-3-11(16)9-13(12)17)14-10-19-5-7-20(14)8-6-19/h3-4,9,14-15,18H,2,5-8,10H2,1H3.
What are the key properties of N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4-difluorophenyl)methyl]ethanamine?
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4-difluorophenyl)methyl]ethanamine has a molecular weight of 281.35 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4-difluorophenyl)methyl]ethanamine is sourced from PubChem (CID 79974432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).