1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(3,4-dimethylphenyl)-N-methylethanamine

C17H27N3 — CID 79974507

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(3,4-dimethylphenyl)-N-methylethanamine
SMILESCNC(Cc1ccc(C)c(C)c1)C1CN2CCN1CC2
InChIInChI=1S/C17H27N3/c1-13-4-5-15(10-14(13)2)11-16(18-3)17-12-19-6-8-20(17)9-7-19/h4-5,10,16-18H,6-9,11-12H2,1-3H3
InChIKeyQNCITMUYKTWYDX-UHFFFAOYSA-N
MW273.42 g/mol
LogP1.43
Rot. Bonds4

About 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(3,4-dimethylphenyl)-N-methylethanamine

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(3,4-dimethylphenyl)-N-methylethanamine (PubChem CID 79974507) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(3,4-dimethylphenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(3,4-dimethylphenyl)-N-methylethanamine
PubChem CID79974507
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(3,4-dimethylphenyl)-N-methylethanamine
SMILESCNC(Cc1ccc(C)c(C)c1)C1CN2CCN1CC2
InChIInChI=1S/C17H27N3/c1-13-4-5-15(10-14(13)2)11-16(18-3)17-12-19-6-8-20(17)9-7-19/h4-5,10,16-18H,6-9,11-12H2,1-3H3
InChIKeyQNCITMUYKTWYDX-UHFFFAOYSA-N
XLogP1.43
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine
CID 79973825
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)-2-(5-ethyl-2-pyridinyl)-N-methylethanamine
CID 79974905
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-2-(4-methylphenyl)ethanamine
CID 79974431
[1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(4-ethylphenyl)ethyl]hydrazine
CID 105249842
2-(3,4-dimethylphenyl)-1-(4-ethylmorpholin-2-yl)-N-methylethanamine
CID 79668869
[1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(4-fluorophenyl)ethyl]hydrazine
CID 105249872
2-(4-bromophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylethanamine
CID 79974007
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine
CID 79973917
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(5-fluoro-2-methylphenyl)ethanol
CID 105373530
4-cyclopentyl-1-(3,4-dimethylphenyl)-N-methylbutan-2-amine
CID 63526762
2-(3,4-dimethylphenyl)-N-ethyl-1-(4-methylthiomorpholin-3-yl)ethanamine
CID 106445245

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(3,4-dimethylphenyl)-N-methylethanamine?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(3,4-dimethylphenyl)-N-methylethanamine (CID 79974507) is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(3,4-dimethylphenyl)-N-methylethanamine.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(3,4-dimethylphenyl)-N-methylethanamine?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(3,4-dimethylphenyl)-N-methylethanamine is CNC(Cc1ccc(C)c(C)c1)C1CN2CCN1CC2.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(3,4-dimethylphenyl)-N-methylethanamine?
The InChIKey is QNCITMUYKTWYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3/c1-13-4-5-15(10-14(13)2)11-16(18-3)17-12-19-6-8-20(17)9-7-19/h4-5,10,16-18H,6-9,11-12H2,1-3H3.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(3,4-dimethylphenyl)-N-methylethanamine?
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(3,4-dimethylphenyl)-N-methylethanamine has a molecular weight of 273.42 g/mol, XLogP of 1.43, 4 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)-2-(3,4-dimethylphenyl)-N-methylethanamine is sourced from PubChem (CID 79974507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).