N-[[5-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]ethanamine

C14H21N3OS — CID 107559041

IUPACN-[[5-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]ethanamine
SMILESCCNCc1ccc(COc2c(C)nn(C)c2C)s1
InChIInChI=1S/C14H21N3OS/c1-5-15-8-12-6-7-13(19-12)9-18-14-10(2)16-17(4)11(14)3/h6-7,15H,5,8-9H2,1-4H3
InChIKeyWJQVXSXVJAVPJB-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.79
Rot. Bonds6

About N-[[5-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]ethanamine

N-[[5-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]ethanamine (PubChem CID 107559041) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is N-[[5-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]ethanamine
PubChem CID107559041
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC NameN-[[5-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]ethanamine
SMILESCCNCc1ccc(COc2c(C)nn(C)c2C)s1
InChIInChI=1S/C14H21N3OS/c1-5-15-8-12-6-7-13(19-12)9-18-14-10(2)16-17(4)11(14)3/h6-7,15H,5,8-9H2,1-4H3
InChIKeyWJQVXSXVJAVPJB-UHFFFAOYSA-N
XLogP2.79
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]ethanamine (CID 107559041) is N-[[5-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]ethanamine is CCNCc1ccc(COc2c(C)nn(C)c2C)s1.
What is the InChIKey of N-[[5-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]ethanamine?
The InChIKey is WJQVXSXVJAVPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-5-15-8-12-6-7-13(19-12)9-18-14-10(2)16-17(4)11(14)3/h6-7,15H,5,8-9H2,1-4H3.
What are the key properties of N-[[5-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]ethanamine?
N-[[5-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]ethanamine has a molecular weight of 279.41 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]ethanamine is sourced from PubChem (CID 107559041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).