3-ethyl-6-methylidene-N-propyl-3-pyrrolidin-1-yloctan-4-amine

C18H36N2 — CID 79067681

IUPAC3-ethyl-6-methylidene-N-propyl-3-pyrrolidin-1-yloctan-4-amine
SMILESC=C(CC)CC(NCCC)C(CC)(CC)N1CCCC1
InChIInChI=1S/C18H36N2/c1-6-12-19-17(15-16(5)7-2)18(8-3,9-4)20-13-10-11-14-20/h17,19H,5-15H2,1-4H3
InChIKeyZNQLUOYCWSWOPA-UHFFFAOYSA-N
MW280.50 g/mol
LogP4.37
Rot. Bonds10

About 3-ethyl-6-methylidene-N-propyl-3-pyrrolidin-1-yloctan-4-amine

3-ethyl-6-methylidene-N-propyl-3-pyrrolidin-1-yloctan-4-amine (PubChem CID 79067681) has the molecular formula C18H36N2 and a molecular weight of 280.50 g/mol. Its IUPAC name is 3-ethyl-6-methylidene-N-propyl-3-pyrrolidin-1-yloctan-4-amine.

Molecular Properties

Compound Name3-ethyl-6-methylidene-N-propyl-3-pyrrolidin-1-yloctan-4-amine
PubChem CID79067681
Molecular FormulaC18H36N2
Molecular Weight280.50 g/mol
Exact Mass280.29
IUPAC Name3-ethyl-6-methylidene-N-propyl-3-pyrrolidin-1-yloctan-4-amine
SMILESC=C(CC)CC(NCCC)C(CC)(CC)N1CCCC1
InChIInChI=1S/C18H36N2/c1-6-12-19-17(15-16(5)7-2)18(8-3,9-4)20-13-10-11-14-20/h17,19H,5-15H2,1-4H3
InChIKeyZNQLUOYCWSWOPA-UHFFFAOYSA-N
XLogP4.37
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.50
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-methylidene-N-propyl-3-pyrrolidin-1-yloctan-4-amine?
The IUPAC name of 3-ethyl-6-methylidene-N-propyl-3-pyrrolidin-1-yloctan-4-amine (CID 79067681) is 3-ethyl-6-methylidene-N-propyl-3-pyrrolidin-1-yloctan-4-amine.
What is the SMILES notation for 3-ethyl-6-methylidene-N-propyl-3-pyrrolidin-1-yloctan-4-amine?
The canonical SMILES for 3-ethyl-6-methylidene-N-propyl-3-pyrrolidin-1-yloctan-4-amine is C=C(CC)CC(NCCC)C(CC)(CC)N1CCCC1.
What is the InChIKey of 3-ethyl-6-methylidene-N-propyl-3-pyrrolidin-1-yloctan-4-amine?
The InChIKey is ZNQLUOYCWSWOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2/c1-6-12-19-17(15-16(5)7-2)18(8-3,9-4)20-13-10-11-14-20/h17,19H,5-15H2,1-4H3.
What are the key properties of 3-ethyl-6-methylidene-N-propyl-3-pyrrolidin-1-yloctan-4-amine?
3-ethyl-6-methylidene-N-propyl-3-pyrrolidin-1-yloctan-4-amine has a molecular weight of 280.50 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-methylidene-N-propyl-3-pyrrolidin-1-yloctan-4-amine is sourced from PubChem (CID 79067681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).