2-but-3-enoxy-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine

C12H19N3O — CID 107094823

IUPAC2-but-3-enoxy-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine
SMILESC=CCCOCCNCc1cnn(C=C)c1
InChIInChI=1S/C12H19N3O/c1-3-5-7-16-8-6-13-9-12-10-14-15(4-2)11-12/h3-4,10-11,13H,1-2,5-9H2
InChIKeyYSBPZNNJPFKHKW-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.67
Rot. Bonds9

About 2-but-3-enoxy-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine

2-but-3-enoxy-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine (PubChem CID 107094823) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-but-3-enoxy-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-but-3-enoxy-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine
PubChem CID107094823
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name2-but-3-enoxy-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine
SMILESC=CCCOCCNCc1cnn(C=C)c1
InChIInChI=1S/C12H19N3O/c1-3-5-7-16-8-6-13-9-12-10-14-15(4-2)11-12/h3-4,10-11,13H,1-2,5-9H2
InChIKeyYSBPZNNJPFKHKW-UHFFFAOYSA-N
XLogP1.67
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-ethenylpyrazol-4-yl)methyl]-5-methoxypentan-1-amine
CID 107094675
5-[(1-ethenylpyrazol-4-yl)methylamino]pentan-1-ol
CID 107302920
2-but-3-enoxy-N-[(3,5-difluorophenyl)methyl]ethanamine
CID 103854397
N-[(1-ethenylpyrazol-4-yl)methyl]hydroxylamine
CID 106937175
N-[(1-ethenylpyrazol-4-yl)methyl]-1-phenylmethanamine
CID 106935175
2-but-3-enoxy-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
CID 103854371
N-[(1-ethenylpyrazol-4-yl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 106936815
N-[(1-ethenylpyrazol-4-yl)methyl]-5,5,5-trifluoropentan-1-amine
CID 106937156
2-(4-chlorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine
CID 106935437
4-[(1-ethenylpyrazol-4-yl)methylamino]butanoic acid
CID 106936422
N-[(1-ethenylpyrazol-4-yl)methyl]-2,2,2-trifluoroethanamine
CID 106935124
2-but-3-enoxy-N-[(3-methyltriazol-4-yl)methyl]ethanamine
CID 115770560

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enoxy-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-but-3-enoxy-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine (CID 107094823) is 2-but-3-enoxy-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-but-3-enoxy-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-but-3-enoxy-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine is C=CCCOCCNCc1cnn(C=C)c1.
What is the InChIKey of 2-but-3-enoxy-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is YSBPZNNJPFKHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-3-5-7-16-8-6-13-9-12-10-14-15(4-2)11-12/h3-4,10-11,13H,1-2,5-9H2.
What are the key properties of 2-but-3-enoxy-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine?
2-but-3-enoxy-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 221.30 g/mol, XLogP of 1.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enoxy-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 107094823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).