N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-phenoxyethanamine

C15H21N3O — CID 112549164

IUPACN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-phenoxyethanamine
SMILESCCc1nn(C)cc1CNCCOc1ccccc1
InChIInChI=1S/C15H21N3O/c1-3-15-13(12-18(2)17-15)11-16-9-10-19-14-7-5-4-6-8-14/h4-8,12,16H,3,9-11H2,1-2H3
InChIKeyFEPUPPVKJXFCIB-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.15
Rot. Bonds7

About N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-phenoxyethanamine

N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-phenoxyethanamine (PubChem CID 112549164) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-phenoxyethanamine.

Molecular Properties

Compound NameN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-phenoxyethanamine
PubChem CID112549164
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC NameN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-phenoxyethanamine
SMILESCCc1nn(C)cc1CNCCOc1ccccc1
InChIInChI=1S/C15H21N3O/c1-3-15-13(12-18(2)17-15)11-16-9-10-19-14-7-5-4-6-8-14/h4-8,12,16H,3,9-11H2,1-2H3
InChIKeyFEPUPPVKJXFCIB-UHFFFAOYSA-N
XLogP2.15
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.15
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-ethyl-1-methyl-N-(3-phenoxypropyl)pyrazol-4-amine
CID 107462816
1-(2-ethoxyphenyl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]methanamine
CID 115885559
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]-5-methoxypentan-1-amine
CID 103893940
2-but-3-enoxy-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine
CID 103894055
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]-3-methylbutan-1-amine
CID 112549127
2-(4-bromophenoxy)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 112705308
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]-2-thiophen-2-ylethanamine
CID 112549165
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-2-phenylbutan-1-amine
CID 103893916

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-phenoxyethanamine?
The IUPAC name of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-phenoxyethanamine (CID 112549164) is N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-phenoxyethanamine.
What is the SMILES notation for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-phenoxyethanamine?
The canonical SMILES for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-phenoxyethanamine is CCc1nn(C)cc1CNCCOc1ccccc1.
What is the InChIKey of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-phenoxyethanamine?
The InChIKey is FEPUPPVKJXFCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-3-15-13(12-18(2)17-15)11-16-9-10-19-14-7-5-4-6-8-14/h4-8,12,16H,3,9-11H2,1-2H3.
What are the key properties of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-phenoxyethanamine?
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-phenoxyethanamine has a molecular weight of 259.35 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-phenoxyethanamine is sourced from PubChem (CID 112549164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).