4-[(2-ethylphenoxy)methyl]-1,2,3,6-tetrahydropyridine

C14H19NO — CID 114404556

IUPAC4-[(2-ethylphenoxy)methyl]-1,2,3,6-tetrahydropyridine
SMILESCCc1ccccc1OCC1=CCNCC1
InChIInChI=1S/C14H19NO/c1-2-13-5-3-4-6-14(13)16-11-12-7-9-15-10-8-12/h3-7,15H,2,8-11H2,1H3
InChIKeyIIJWXQBEYVNBKU-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.55
Rot. Bonds4

About 4-[(2-ethylphenoxy)methyl]-1,2,3,6-tetrahydropyridine

4-[(2-ethylphenoxy)methyl]-1,2,3,6-tetrahydropyridine (PubChem CID 114404556) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 4-[(2-ethylphenoxy)methyl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-[(2-ethylphenoxy)methyl]-1,2,3,6-tetrahydropyridine
PubChem CID114404556
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name4-[(2-ethylphenoxy)methyl]-1,2,3,6-tetrahydropyridine
SMILESCCc1ccccc1OCC1=CCNCC1
InChIInChI=1S/C14H19NO/c1-2-13-5-3-4-6-14(13)16-11-12-7-9-15-10-8-12/h3-7,15H,2,8-11H2,1H3
InChIKeyIIJWXQBEYVNBKU-UHFFFAOYSA-N
XLogP2.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.55
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-ethylphenoxy)methyl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-[(2-ethylphenoxy)methyl]-1,2,3,6-tetrahydropyridine (CID 114404556) is 4-[(2-ethylphenoxy)methyl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-[(2-ethylphenoxy)methyl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-[(2-ethylphenoxy)methyl]-1,2,3,6-tetrahydropyridine is CCc1ccccc1OCC1=CCNCC1.
What is the InChIKey of 4-[(2-ethylphenoxy)methyl]-1,2,3,6-tetrahydropyridine?
The InChIKey is IIJWXQBEYVNBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-2-13-5-3-4-6-14(13)16-11-12-7-9-15-10-8-12/h3-7,15H,2,8-11H2,1H3.
What are the key properties of 4-[(2-ethylphenoxy)methyl]-1,2,3,6-tetrahydropyridine?
4-[(2-ethylphenoxy)methyl]-1,2,3,6-tetrahydropyridine has a molecular weight of 217.31 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethylphenoxy)methyl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 114404556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).