N-[(1-ethenylpyrazol-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

C13H20N4 — CID 106935342

IUPACN-[(1-ethenylpyrazol-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESC=Cn1cc(CNC2CN3CCC2CC3)cn1
InChIInChI=1S/C13H20N4/c1-2-17-9-11(8-15-17)7-14-13-10-16-5-3-12(13)4-6-16/h2,8-9,12-14H,1,3-7,10H2
InChIKeyREQJQLJVSAVQBR-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.17
Rot. Bonds4

About N-[(1-ethenylpyrazol-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

N-[(1-ethenylpyrazol-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 106935342) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is N-[(1-ethenylpyrazol-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[(1-ethenylpyrazol-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID106935342
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC NameN-[(1-ethenylpyrazol-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESC=Cn1cc(CNC2CN3CCC2CC3)cn1
InChIInChI=1S/C13H20N4/c1-2-17-9-11(8-15-17)7-14-13-10-16-5-3-12(13)4-6-16/h2,8-9,12-14H,1,3-7,10H2
InChIKeyREQJQLJVSAVQBR-UHFFFAOYSA-N
XLogP1.17
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-ethenylpyrazol-4-yl)methyl]cyclopent-3-en-1-amine
CID 106937339
1-tert-butyl-N-[(1-ethenylpyrazol-4-yl)methyl]piperidin-4-amine
CID 106936555
N-[(1-ethenylpyrazol-4-yl)methyl]-3,5-dimethylcyclohexan-1-amine
CID 106936939
N-[(1-ethenylpyrazol-4-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 106936218
(3R)-N-[(6-chloro-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 167828703
N-[(1-ethenylpyrazol-4-yl)methyl]hydroxylamine
CID 106937175
2,2-dicyclopropyl-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine
CID 106936989
N-[(3,4-dichlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158967
N-[(1-ethenylpyrazol-4-yl)methyl]-3-ethylcyclohexan-1-amine
CID 106936940
N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 46988170
1-cyclopropyl-N-[(1-ethenylpyrazol-4-yl)methyl]propan-2-amine
CID 106936896
(3R)-N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 834550

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethenylpyrazol-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[(1-ethenylpyrazol-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 106935342) is N-[(1-ethenylpyrazol-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[(1-ethenylpyrazol-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[(1-ethenylpyrazol-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is C=Cn1cc(CNC2CN3CCC2CC3)cn1.
What is the InChIKey of N-[(1-ethenylpyrazol-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is REQJQLJVSAVQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4/c1-2-17-9-11(8-15-17)7-14-13-10-16-5-3-12(13)4-6-16/h2,8-9,12-14H,1,3-7,10H2.
What are the key properties of N-[(1-ethenylpyrazol-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[(1-ethenylpyrazol-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 232.33 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethenylpyrazol-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 106935342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).