4-(ethoxymethyl)-1,2,3,6-tetrahydropyridin-1-ium

C8H16NO+ — CID 163465648

IUPAC4-(ethoxymethyl)-1,2,3,6-tetrahydropyridin-1-ium
SMILESCCOCC1=CC[NH2+]CC1
InChIInChI=1S/C8H15NO/c1-2-10-7-8-3-5-9-6-4-8/h3,9H,2,4-7H2,1H3/p+1
InChIKeyBSJFAGAVZNAPGW-UHFFFAOYSA-O
MW142.22 g/mol
LogP-0.08
Rot. Bonds3

About 4-(ethoxymethyl)-1,2,3,6-tetrahydropyridin-1-ium

4-(ethoxymethyl)-1,2,3,6-tetrahydropyridin-1-ium (PubChem CID 163465648) has the molecular formula C8H16NO+ and a molecular weight of 142.22 g/mol. Its IUPAC name is 4-(ethoxymethyl)-1,2,3,6-tetrahydropyridin-1-ium.

Molecular Properties

Compound Name4-(ethoxymethyl)-1,2,3,6-tetrahydropyridin-1-ium
PubChem CID163465648
Molecular FormulaC8H16NO+
Molecular Weight142.22 g/mol
Exact Mass142.12
IUPAC Name4-(ethoxymethyl)-1,2,3,6-tetrahydropyridin-1-ium
SMILESCCOCC1=CC[NH2+]CC1
InChIInChI=1S/C8H15NO/c1-2-10-7-8-3-5-9-6-4-8/h3,9H,2,4-7H2,1H3/p+1
InChIKeyBSJFAGAVZNAPGW-UHFFFAOYSA-O
XLogP-0.08
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.22
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Methoxymethyl-1-methyl-1,2,3,6-tetrahydropyridine
CID 14442212
4-(ethoxymethyl)-1-methyl-3,6-dihydro-2H-pyridine
CID 14442213
1-methyl-4-(propoxymethyl)-3,6-dihydro-2H-pyridine
CID 14442218
4-(Methoxymethyl)-1,2,3,6-tetrahydropyridine hydrochloride
CID 75481406
4-(Methoxymethyl)-1,2,3,6-tetrahydropyridine
CID 14442217
4-(1,1,1,3,3,3-Hexafluoropropan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine
CID 102722363
4-(2,2,2-Trifluoroethoxymethyl)-1,2,3,6-tetrahydropyridine
CID 114404454
4-(1,1,1-Trifluoropropan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine
CID 114404624
4-(2,2-Difluoroethoxymethyl)-1,2,3,6-tetrahydropyridine
CID 114404638
4-(4,4,4-Trifluorobutoxymethyl)-1,2,3,6-tetrahydropyridine
CID 114404639
4-(3,3,3-Trifluoropropoxymethyl)-1,2,3,6-tetrahydropyridine
CID 114404641
2,2,2-trifluoro-N-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]ethanamine
CID 114411090

Frequently Asked Questions

What is the IUPAC name of 4-(ethoxymethyl)-1,2,3,6-tetrahydropyridin-1-ium?
The IUPAC name of 4-(ethoxymethyl)-1,2,3,6-tetrahydropyridin-1-ium (CID 163465648) is 4-(ethoxymethyl)-1,2,3,6-tetrahydropyridin-1-ium.
What is the SMILES notation for 4-(ethoxymethyl)-1,2,3,6-tetrahydropyridin-1-ium?
The canonical SMILES for 4-(ethoxymethyl)-1,2,3,6-tetrahydropyridin-1-ium is CCOCC1=CC[NH2+]CC1.
What is the InChIKey of 4-(ethoxymethyl)-1,2,3,6-tetrahydropyridin-1-ium?
The InChIKey is BSJFAGAVZNAPGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H15NO/c1-2-10-7-8-3-5-9-6-4-8/h3,9H,2,4-7H2,1H3/p+1.
What are the key properties of 4-(ethoxymethyl)-1,2,3,6-tetrahydropyridin-1-ium?
4-(ethoxymethyl)-1,2,3,6-tetrahydropyridin-1-ium has a molecular weight of 142.22 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethoxymethyl)-1,2,3,6-tetrahydropyridin-1-ium is sourced from PubChem (CID 163465648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).