4-(2-ethylhexoxymethyl)-1,2,3,6-tetrahydropyridine

C14H27NO — CID 114404541

IUPAC4-(2-ethylhexoxymethyl)-1,2,3,6-tetrahydropyridine
SMILESCCCCC(CC)COCC1=CCNCC1
InChIInChI=1S/C14H27NO/c1-3-5-6-13(4-2)11-16-12-14-7-9-15-10-8-14/h7,13,15H,3-6,8-12H2,1-2H3
InChIKeyAFEQNISUQKGEPB-UHFFFAOYSA-N
MW225.38 g/mol
LogP3.14
Rot. Bonds8

About 4-(2-ethylhexoxymethyl)-1,2,3,6-tetrahydropyridine

4-(2-ethylhexoxymethyl)-1,2,3,6-tetrahydropyridine (PubChem CID 114404541) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is 4-(2-ethylhexoxymethyl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-(2-ethylhexoxymethyl)-1,2,3,6-tetrahydropyridine
PubChem CID114404541
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name4-(2-ethylhexoxymethyl)-1,2,3,6-tetrahydropyridine
SMILESCCCCC(CC)COCC1=CCNCC1
InChIInChI=1S/C14H27NO/c1-3-5-6-13(4-2)11-16-12-14-7-9-15-10-8-14/h7,13,15H,3-6,8-12H2,1-2H3
InChIKeyAFEQNISUQKGEPB-UHFFFAOYSA-N
XLogP3.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 53.14
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 4-(2-ethylhexoxymethyl)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-(2-ethylhexoxymethyl)-1,2,3,6-tetrahydropyridine (CID 114404541) is 4-(2-ethylhexoxymethyl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-(2-ethylhexoxymethyl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-(2-ethylhexoxymethyl)-1,2,3,6-tetrahydropyridine is CCCCC(CC)COCC1=CCNCC1.
What is the InChIKey of 4-(2-ethylhexoxymethyl)-1,2,3,6-tetrahydropyridine?
The InChIKey is AFEQNISUQKGEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO/c1-3-5-6-13(4-2)11-16-12-14-7-9-15-10-8-14/h7,13,15H,3-6,8-12H2,1-2H3.
What are the key properties of 4-(2-ethylhexoxymethyl)-1,2,3,6-tetrahydropyridine?
4-(2-ethylhexoxymethyl)-1,2,3,6-tetrahydropyridine has a molecular weight of 225.38 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylhexoxymethyl)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 114404541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).