2-(1-butan-2-ylpyrazol-3-yl)-N-ethyl-1-(1,4-oxathian-2-yl)ethanamine

C15H27N3OS — CID 79962351

IUPAC2-(1-butan-2-ylpyrazol-3-yl)-N-ethyl-1-(1,4-oxathian-2-yl)ethanamine
SMILESCCNC(Cc1ccn(C(C)CC)n1)C1CSCCO1
InChIInChI=1S/C15H27N3OS/c1-4-12(3)18-7-6-13(17-18)10-14(16-5-2)15-11-20-9-8-19-15/h6-7,12,14-16H,4-5,8-11H2,1-3H3
InChIKeyNBDMFGADBWIPKC-UHFFFAOYSA-N
MW297.47 g/mol
LogP2.51
Rot. Bonds7

About 2-(1-butan-2-ylpyrazol-3-yl)-N-ethyl-1-(1,4-oxathian-2-yl)ethanamine

2-(1-butan-2-ylpyrazol-3-yl)-N-ethyl-1-(1,4-oxathian-2-yl)ethanamine (PubChem CID 79962351) has the molecular formula C15H27N3OS and a molecular weight of 297.47 g/mol. Its IUPAC name is 2-(1-butan-2-ylpyrazol-3-yl)-N-ethyl-1-(1,4-oxathian-2-yl)ethanamine.

Molecular Properties

Compound Name2-(1-butan-2-ylpyrazol-3-yl)-N-ethyl-1-(1,4-oxathian-2-yl)ethanamine
PubChem CID79962351
Molecular FormulaC15H27N3OS
Molecular Weight297.47 g/mol
Exact Mass297.19
IUPAC Name2-(1-butan-2-ylpyrazol-3-yl)-N-ethyl-1-(1,4-oxathian-2-yl)ethanamine
SMILESCCNC(Cc1ccn(C(C)CC)n1)C1CSCCO1
InChIInChI=1S/C15H27N3OS/c1-4-12(3)18-7-6-13(17-18)10-14(16-5-2)15-11-20-9-8-19-15/h6-7,12,14-16H,4-5,8-11H2,1-3H3
InChIKeyNBDMFGADBWIPKC-UHFFFAOYSA-N
XLogP2.51
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-2-(1-methyltriazol-4-yl)-1-(1,4-oxathian-2-yl)ethanamine
CID 107050253
2-(1-butan-2-ylpyrazol-3-yl)-N-ethyl-1-(oxan-4-yl)ethanamine
CID 65334393
N-[2-(1-butan-2-ylpyrazol-3-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
CID 65352897
[2-(1-butan-2-ylpyrazol-3-yl)-1-(1,4-dithian-2-yl)ethyl]hydrazine
CID 105249347
N-ethyl-1-(4-methylmorpholin-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
CID 79093263
2-(2,5-dichlorophenyl)-N-ethyl-1-(1,4-oxathian-2-yl)ethanamine
CID 79963248
N,3-diethyl-1-(1,4-oxathian-2-yl)pentan-1-amine
CID 82922082
1-(1-butan-2-ylpyrazol-3-yl)-3-(1,3-dioxolan-2-yl)-N-methylpropan-2-amine
CID 103546818
1-(1-butan-2-ylpyrazol-3-yl)-3-(1,3-dioxolan-2-yl)-N-propylpropan-2-amine
CID 103546820
[2-(1-butan-2-ylpyrazol-3-yl)-1-(3-ethyl-1,4-dithian-2-yl)ethyl]hydrazine
CID 105259953
2-(4-chloro-3-fluorophenyl)-N-ethyl-1-(1,4-oxathian-2-yl)ethanamine
CID 107884975
1-(1-butan-2-ylpyrazol-3-yl)-N-ethyl-4-methylpentan-2-amine
CID 64784151

Frequently Asked Questions

What is the IUPAC name of 2-(1-butan-2-ylpyrazol-3-yl)-N-ethyl-1-(1,4-oxathian-2-yl)ethanamine?
The IUPAC name of 2-(1-butan-2-ylpyrazol-3-yl)-N-ethyl-1-(1,4-oxathian-2-yl)ethanamine (CID 79962351) is 2-(1-butan-2-ylpyrazol-3-yl)-N-ethyl-1-(1,4-oxathian-2-yl)ethanamine.
What is the SMILES notation for 2-(1-butan-2-ylpyrazol-3-yl)-N-ethyl-1-(1,4-oxathian-2-yl)ethanamine?
The canonical SMILES for 2-(1-butan-2-ylpyrazol-3-yl)-N-ethyl-1-(1,4-oxathian-2-yl)ethanamine is CCNC(Cc1ccn(C(C)CC)n1)C1CSCCO1.
What is the InChIKey of 2-(1-butan-2-ylpyrazol-3-yl)-N-ethyl-1-(1,4-oxathian-2-yl)ethanamine?
The InChIKey is NBDMFGADBWIPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3OS/c1-4-12(3)18-7-6-13(17-18)10-14(16-5-2)15-11-20-9-8-19-15/h6-7,12,14-16H,4-5,8-11H2,1-3H3.
What are the key properties of 2-(1-butan-2-ylpyrazol-3-yl)-N-ethyl-1-(1,4-oxathian-2-yl)ethanamine?
2-(1-butan-2-ylpyrazol-3-yl)-N-ethyl-1-(1,4-oxathian-2-yl)ethanamine has a molecular weight of 297.47 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butan-2-ylpyrazol-3-yl)-N-ethyl-1-(1,4-oxathian-2-yl)ethanamine is sourced from PubChem (CID 79962351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).