N-[(1-ethenylpyrazol-4-yl)methyl]-2-(oxan-2-yl)ethanamine

C13H21N3O — CID 107094848

IUPACN-[(1-ethenylpyrazol-4-yl)methyl]-2-(oxan-2-yl)ethanamine
SMILESC=Cn1cc(CNCCC2CCCCO2)cn1
InChIInChI=1S/C13H21N3O/c1-2-16-11-12(10-15-16)9-14-7-6-13-5-3-4-8-17-13/h2,10-11,13-14H,1,3-9H2
InChIKeyFPZUTBGMVHYZKC-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.03
Rot. Bonds6

About N-[(1-ethenylpyrazol-4-yl)methyl]-2-(oxan-2-yl)ethanamine

N-[(1-ethenylpyrazol-4-yl)methyl]-2-(oxan-2-yl)ethanamine (PubChem CID 107094848) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is N-[(1-ethenylpyrazol-4-yl)methyl]-2-(oxan-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(1-ethenylpyrazol-4-yl)methyl]-2-(oxan-2-yl)ethanamine
PubChem CID107094848
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC NameN-[(1-ethenylpyrazol-4-yl)methyl]-2-(oxan-2-yl)ethanamine
SMILESC=Cn1cc(CNCCC2CCCCO2)cn1
InChIInChI=1S/C13H21N3O/c1-2-16-11-12(10-15-16)9-14-7-6-13-5-3-4-8-17-13/h2,10-11,13-14H,1,3-9H2
InChIKeyFPZUTBGMVHYZKC-UHFFFAOYSA-N
XLogP2.03
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-cyclopentyl-N-[(1-ethenylpyrazol-4-yl)methyl]propan-1-amine
CID 107094620
N-[(4-ethylphenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 113362830
N-[(1-ethenylpyrazol-4-yl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 106935533
2,2-dicyclopropyl-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine
CID 106936989
2-(oxan-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine
CID 103992948
N-[(1-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 42281898
(1S)-N-[(1-ethenylpyrazol-4-yl)methyl]-1-[(2R)-oxolan-2-yl]-1-phenylmethanamine
CID 124627180
5-[(1-ethenylpyrazol-4-yl)methylamino]pentan-1-ol
CID 107302920
N-[(3-methylfuran-2-yl)methyl]-2-(oxan-2-yl)ethanamine
CID 103992828
1-(oxan-2-yl)-N-[(1-phenylpyrazol-4-yl)methyl]methanamine
CID 60976579
N-[(4-chloro-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 113362843
N-[(1-ethenylpyrazol-4-yl)methyl]-1-phenylmethanamine
CID 106935175

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethenylpyrazol-4-yl)methyl]-2-(oxan-2-yl)ethanamine?
The IUPAC name of N-[(1-ethenylpyrazol-4-yl)methyl]-2-(oxan-2-yl)ethanamine (CID 107094848) is N-[(1-ethenylpyrazol-4-yl)methyl]-2-(oxan-2-yl)ethanamine.
What is the SMILES notation for N-[(1-ethenylpyrazol-4-yl)methyl]-2-(oxan-2-yl)ethanamine?
The canonical SMILES for N-[(1-ethenylpyrazol-4-yl)methyl]-2-(oxan-2-yl)ethanamine is C=Cn1cc(CNCCC2CCCCO2)cn1.
What is the InChIKey of N-[(1-ethenylpyrazol-4-yl)methyl]-2-(oxan-2-yl)ethanamine?
The InChIKey is FPZUTBGMVHYZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-2-16-11-12(10-15-16)9-14-7-6-13-5-3-4-8-17-13/h2,10-11,13-14H,1,3-9H2.
What are the key properties of N-[(1-ethenylpyrazol-4-yl)methyl]-2-(oxan-2-yl)ethanamine?
N-[(1-ethenylpyrazol-4-yl)methyl]-2-(oxan-2-yl)ethanamine has a molecular weight of 235.33 g/mol, XLogP of 2.03, 6 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]-2-(oxan-2-yl)ethanamine is sourced from PubChem (CID 107094848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).