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

C13H23N5 — CID 79973825

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCNC(Cc1cnn(C)c1)C1CN2CCN1CC2
InChIInChI=1S/C13H23N5/c1-14-12(7-11-8-15-16(2)9-11)13-10-17-3-5-18(13)6-4-17/h8-9,12-14H,3-7,10H2,1-2H3
InChIKeyQEFGBGUVFXXRJA-UHFFFAOYSA-N
MW249.36 g/mol
LogP-0.45
Rot. Bonds4

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

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine (PubChem CID 79973825) has the molecular formula C13H23N5 and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine
PubChem CID79973825
Molecular FormulaC13H23N5
Molecular Weight249.36 g/mol
Exact Mass249.20
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCNC(Cc1cnn(C)c1)C1CN2CCN1CC2
InChIInChI=1S/C13H23N5/c1-14-12(7-11-8-15-16(2)9-11)13-10-17-3-5-18(13)6-4-17/h8-9,12-14H,3-7,10H2,1-2H3
InChIKeyQEFGBGUVFXXRJA-UHFFFAOYSA-N
XLogP-0.45
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine with MolForge

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Related Compounds

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 79974509
1-cyclooctyl-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine
CID 80602955
1-(4-ethylcyclohexyl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine
CID 65393940
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-3-phenylpropan-1-amine
CID 79974764
1-(4-tert-butylcyclohexyl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine
CID 65403165
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylethanamine
CID 79974421
1-cyclopropyl-N-methyl-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 63354994
N-methyl-2-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105114281
1-(1,4-dimethylpiperazin-2-yl)-N-methyl-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 103011331
N-methyl-1-(1-methylpyrazol-4-yl)-3-propylhexan-2-amine
CID 115821260
[1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(4-ethylphenyl)ethyl]hydrazine
CID 105249842
N-methyl-3-(1-methylpyrazol-4-yl)-1-(4-propan-2-ylcyclohexyl)propan-1-amine
CID 103010653

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine (CID 79973825) is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine is CNC(Cc1cnn(C)c1)C1CN2CCN1CC2.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine?
The InChIKey is QEFGBGUVFXXRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5/c1-14-12(7-11-8-15-16(2)9-11)13-10-17-3-5-18(13)6-4-17/h8-9,12-14H,3-7,10H2,1-2H3.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine?
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine has a molecular weight of 249.36 g/mol, XLogP of -0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 79973825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).