N-[2-(1-methylpyrazol-4-yl)-1-(1,4-oxathian-2-yl)ethyl]propan-1-amine

C13H23N3OS — CID 79962360

IUPACN-[2-(1-methylpyrazol-4-yl)-1-(1,4-oxathian-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cnn(C)c1)C1CSCCO1
InChIInChI=1S/C13H23N3OS/c1-3-4-14-12(13-10-18-6-5-17-13)7-11-8-15-16(2)9-11/h8-9,12-14H,3-7,10H2,1-2H3
InChIKeyZQRQFTLDXGFICD-UHFFFAOYSA-N
MW269.41 g/mol
LogP1.46
Rot. Bonds6

About N-[2-(1-methylpyrazol-4-yl)-1-(1,4-oxathian-2-yl)ethyl]propan-1-amine

N-[2-(1-methylpyrazol-4-yl)-1-(1,4-oxathian-2-yl)ethyl]propan-1-amine (PubChem CID 79962360) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is N-[2-(1-methylpyrazol-4-yl)-1-(1,4-oxathian-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(1-methylpyrazol-4-yl)-1-(1,4-oxathian-2-yl)ethyl]propan-1-amine
PubChem CID79962360
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC NameN-[2-(1-methylpyrazol-4-yl)-1-(1,4-oxathian-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cnn(C)c1)C1CSCCO1
InChIInChI=1S/C13H23N3OS/c1-3-4-14-12(13-10-18-6-5-17-13)7-11-8-15-16(2)9-11/h8-9,12-14H,3-7,10H2,1-2H3
InChIKeyZQRQFTLDXGFICD-UHFFFAOYSA-N
XLogP1.46
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-methylpyrazol-4-yl)-1-(1,4-oxathian-2-yl)-N-propylpropan-1-amine
CID 103011425
N-[2-(1-methylpyrazol-4-yl)-1-(4-propan-2-ylmorpholin-2-yl)ethyl]propan-1-amine
CID 79665970
N-[2-(furan-3-yl)-1-(1,4-oxathian-2-yl)ethyl]propan-1-amine
CID 83182561
N-[2-(3-ethyl-1-methylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethyl]propan-1-amine
CID 79963875
N-[2-(1-methylpyrazol-4-yl)-1-(thiolan-2-yl)ethyl]propan-1-amine
CID 80627528
N-[2-(2-ethyl-5-methylpyrazol-3-yl)-1-(1,4-oxathian-2-yl)ethyl]propan-1-amine
CID 79963770
N-[1-cyclohexyl-2-(1-methylpyrazol-4-yl)ethyl]propan-1-amine
CID 62126447
N-ethyl-2-(1-methyltriazol-4-yl)-1-(1,4-oxathian-2-yl)ethanamine
CID 107050253
4-methyl-1-(1,4-oxathian-2-yl)-N-propylpentan-1-amine
CID 79962761
N-[1-(4-ethylmorpholin-2-yl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine
CID 79662546
N-[1,4-oxathian-2-yl-(2-propylpyrazol-3-yl)methyl]propan-1-amine
CID 79963660
3-methyl-4-(1-methylpyrazol-4-yl)-N-propylbutan-2-amine
CID 62127298

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylpyrazol-4-yl)-1-(1,4-oxathian-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(1-methylpyrazol-4-yl)-1-(1,4-oxathian-2-yl)ethyl]propan-1-amine (CID 79962360) is N-[2-(1-methylpyrazol-4-yl)-1-(1,4-oxathian-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(1-methylpyrazol-4-yl)-1-(1,4-oxathian-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(1-methylpyrazol-4-yl)-1-(1,4-oxathian-2-yl)ethyl]propan-1-amine is CCCNC(Cc1cnn(C)c1)C1CSCCO1.
What is the InChIKey of N-[2-(1-methylpyrazol-4-yl)-1-(1,4-oxathian-2-yl)ethyl]propan-1-amine?
The InChIKey is ZQRQFTLDXGFICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-3-4-14-12(13-10-18-6-5-17-13)7-11-8-15-16(2)9-11/h8-9,12-14H,3-7,10H2,1-2H3.
What are the key properties of N-[2-(1-methylpyrazol-4-yl)-1-(1,4-oxathian-2-yl)ethyl]propan-1-amine?
N-[2-(1-methylpyrazol-4-yl)-1-(1,4-oxathian-2-yl)ethyl]propan-1-amine has a molecular weight of 269.41 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylpyrazol-4-yl)-1-(1,4-oxathian-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 79962360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).