2-(1-ethylpyrazol-4-yl)oxy-N-[(3-methylthiophen-2-yl)methyl]ethanamine

C13H19N3OS — CID 116803782

IUPAC2-(1-ethylpyrazol-4-yl)oxy-N-[(3-methylthiophen-2-yl)methyl]ethanamine
SMILESCCn1cc(OCCNCc2sccc2C)cn1
InChIInChI=1S/C13H19N3OS/c1-3-16-10-12(8-15-16)17-6-5-14-9-13-11(2)4-7-18-13/h4,7-8,10,14H,3,5-6,9H2,1-2H3
InChIKeyPUIBUVKXXVPLGX-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.44
Rot. Bonds7

About 2-(1-ethylpyrazol-4-yl)oxy-N-[(3-methylthiophen-2-yl)methyl]ethanamine

2-(1-ethylpyrazol-4-yl)oxy-N-[(3-methylthiophen-2-yl)methyl]ethanamine (PubChem CID 116803782) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-(1-ethylpyrazol-4-yl)oxy-N-[(3-methylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(1-ethylpyrazol-4-yl)oxy-N-[(3-methylthiophen-2-yl)methyl]ethanamine
PubChem CID116803782
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name2-(1-ethylpyrazol-4-yl)oxy-N-[(3-methylthiophen-2-yl)methyl]ethanamine
SMILESCCn1cc(OCCNCc2sccc2C)cn1
InChIInChI=1S/C13H19N3OS/c1-3-16-10-12(8-15-16)17-6-5-14-9-13-11(2)4-7-18-13/h4,7-8,10,14H,3,5-6,9H2,1-2H3
InChIKeyPUIBUVKXXVPLGX-UHFFFAOYSA-N
XLogP2.44
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluoro-4-methylphenoxy)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 107170989
2-methoxy-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 4720503
2-(2,6-dibromophenoxy)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 63505783
2-(2,4-dimethylphenoxy)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 60664869
2-(2-butoxyethoxy)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 62597124
1-ethyl-4-(2-thiophen-3-ylethoxy)pyrazole
CID 116804596
1-ethyl-4-hexoxypyrazole
CID 116804751
2-(2,5-difluorophenoxy)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 63273329
2-(2-methyl-5-propan-2-ylphenoxy)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 63515590
N-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(3-methylthiophen-2-yl)methanamine
CID 115655831
4-(1-ethylpyrazol-4-yl)oxy-2-methylbutan-2-ol
CID 116802475
N-[3-(1-ethylpyrazol-4-yl)oxypropyl]cyclohexanamine
CID 116803738

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpyrazol-4-yl)oxy-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of 2-(1-ethylpyrazol-4-yl)oxy-N-[(3-methylthiophen-2-yl)methyl]ethanamine (CID 116803782) is 2-(1-ethylpyrazol-4-yl)oxy-N-[(3-methylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-(1-ethylpyrazol-4-yl)oxy-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for 2-(1-ethylpyrazol-4-yl)oxy-N-[(3-methylthiophen-2-yl)methyl]ethanamine is CCn1cc(OCCNCc2sccc2C)cn1.
What is the InChIKey of 2-(1-ethylpyrazol-4-yl)oxy-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
The InChIKey is PUIBUVKXXVPLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-3-16-10-12(8-15-16)17-6-5-14-9-13-11(2)4-7-18-13/h4,7-8,10,14H,3,5-6,9H2,1-2H3.
What are the key properties of 2-(1-ethylpyrazol-4-yl)oxy-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
2-(1-ethylpyrazol-4-yl)oxy-N-[(3-methylthiophen-2-yl)methyl]ethanamine has a molecular weight of 265.38 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyrazol-4-yl)oxy-N-[(3-methylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 116803782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).