1-cyclooctyl-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine

C15H27N3 — CID 80602955

IUPAC1-cyclooctyl-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCNC(Cc1cnn(C)c1)C1CCCCCCC1
InChIInChI=1S/C15H27N3/c1-16-15(10-13-11-17-18(2)12-13)14-8-6-4-3-5-7-9-14/h11-12,14-16H,3-10H2,1-2H3
InChIKeyPLHDUMCUWPLPQR-UHFFFAOYSA-N
MW249.40 g/mol
LogP2.91
Rot. Bonds4

About 1-cyclooctyl-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine

1-cyclooctyl-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine (PubChem CID 80602955) has the molecular formula C15H27N3 and a molecular weight of 249.40 g/mol. Its IUPAC name is 1-cyclooctyl-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound Name1-cyclooctyl-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine
PubChem CID80602955
Molecular FormulaC15H27N3
Molecular Weight249.40 g/mol
Exact Mass249.22
IUPAC Name1-cyclooctyl-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCNC(Cc1cnn(C)c1)C1CCCCCCC1
InChIInChI=1S/C15H27N3/c1-16-15(10-13-11-17-18(2)12-13)14-8-6-4-3-5-7-9-14/h11-12,14-16H,3-10H2,1-2H3
InChIKeyPLHDUMCUWPLPQR-UHFFFAOYSA-N
XLogP2.91
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine?
The IUPAC name of 1-cyclooctyl-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine (CID 80602955) is 1-cyclooctyl-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine.
What is the SMILES notation for 1-cyclooctyl-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine?
The canonical SMILES for 1-cyclooctyl-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine is CNC(Cc1cnn(C)c1)C1CCCCCCC1.
What is the InChIKey of 1-cyclooctyl-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine?
The InChIKey is PLHDUMCUWPLPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3/c1-16-15(10-13-11-17-18(2)12-13)14-8-6-4-3-5-7-9-14/h11-12,14-16H,3-10H2,1-2H3.
What are the key properties of 1-cyclooctyl-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine?
1-cyclooctyl-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine has a molecular weight of 249.40 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 80602955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).