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

C13H23N3O — CID 103894055

IUPAC2-but-3-enoxy-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine
SMILESC=CCCOCCNCc1cn(C)nc1CC
InChIInChI=1S/C13H23N3O/c1-4-6-8-17-9-7-14-10-12-11-16(3)15-13(12)5-2/h4,11,14H,1,5-10H2,2-3H3
InChIKeySJVPMASCLPKNLG-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.66
Rot. Bonds9

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

2-but-3-enoxy-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine (PubChem CID 103894055) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 2-but-3-enoxy-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-but-3-enoxy-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine
PubChem CID103894055
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name2-but-3-enoxy-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine
SMILESC=CCCOCCNCc1cn(C)nc1CC
InChIInChI=1S/C13H23N3O/c1-4-6-8-17-9-7-14-10-12-11-16(3)15-13(12)5-2/h4,11,14H,1,5-10H2,2-3H3
InChIKeySJVPMASCLPKNLG-UHFFFAOYSA-N
XLogP1.66
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.66
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-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 112549222
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 113347469
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 112549263
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-phenoxyethanamine
CID 112549164
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-methoxypentan-1-amine
CID 103893940
2-but-3-enoxy-N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]ethanamine
CID 106402039
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methylbutan-1-amine
CID 112549127
2-but-3-enoxy-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]ethanamine
CID 106397577
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-propan-2-ylethane-1,2-diamine
CID 102810418
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]formamide
CID 112672097
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 112549169
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]pent-4-yn-1-amine
CID 115885749

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enoxy-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-but-3-enoxy-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine (CID 103894055) is 2-but-3-enoxy-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-but-3-enoxy-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-but-3-enoxy-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine is C=CCCOCCNCc1cn(C)nc1CC.
What is the InChIKey of 2-but-3-enoxy-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is SJVPMASCLPKNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-4-6-8-17-9-7-14-10-12-11-16(3)15-13(12)5-2/h4,11,14H,1,5-10H2,2-3H3.
What are the key properties of 2-but-3-enoxy-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine?
2-but-3-enoxy-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 237.35 g/mol, XLogP of 1.66, 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-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 103894055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).