1-cyclooctyl-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine

C16H30N4 — CID 80604052

IUPAC1-cyclooctyl-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
SMILESCCCn1ncnc1CC(NC)C1CCCCCCC1
InChIInChI=1S/C16H30N4/c1-3-11-20-16(18-13-19-20)12-15(17-2)14-9-7-5-4-6-8-10-14/h13-15,17H,3-12H2,1-2H3
InChIKeyQATJMDGJSGMTJD-UHFFFAOYSA-N
MW278.44 g/mol
LogP3.18
Rot. Bonds6

About 1-cyclooctyl-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine

1-cyclooctyl-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 80604052) has the molecular formula C16H30N4 and a molecular weight of 278.44 g/mol. Its IUPAC name is 1-cyclooctyl-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-cyclooctyl-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID80604052
Molecular FormulaC16H30N4
Molecular Weight278.44 g/mol
Exact Mass278.25
IUPAC Name1-cyclooctyl-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
SMILESCCCn1ncnc1CC(NC)C1CCCCCCC1
InChIInChI=1S/C16H30N4/c1-3-11-20-16(18-13-19-20)12-15(17-2)14-9-7-5-4-6-8-10-14/h13-15,17H,3-12H2,1-2H3
InChIKeyQATJMDGJSGMTJD-UHFFFAOYSA-N
XLogP3.18
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of 1-cyclooctyl-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine (CID 80604052) is 1-cyclooctyl-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for 1-cyclooctyl-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for 1-cyclooctyl-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine is CCCn1ncnc1CC(NC)C1CCCCCCC1.
What is the InChIKey of 1-cyclooctyl-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is QATJMDGJSGMTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4/c1-3-11-20-16(18-13-19-20)12-15(17-2)14-9-7-5-4-6-8-10-14/h13-15,17H,3-12H2,1-2H3.
What are the key properties of 1-cyclooctyl-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine?
1-cyclooctyl-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 278.44 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 80604052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).