4-(oxan-4-ylmethoxymethyl)-1,2,3,6-tetrahydropyridine

C12H21NO2 — CID 114404598

IUPAC4-(oxan-4-ylmethoxymethyl)-1,2,3,6-tetrahydropyridine
SMILESC1=C(COCC2CCOCC2)CCNC1
InChIInChI=1S/C12H21NO2/c1-5-13-6-2-11(1)9-15-10-12-3-7-14-8-4-12/h1,12-13H,2-10H2
InChIKeyJWDCGPWFRQPTSR-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.35
Rot. Bonds4

About 4-(oxan-4-ylmethoxymethyl)-1,2,3,6-tetrahydropyridine

4-(oxan-4-ylmethoxymethyl)-1,2,3,6-tetrahydropyridine (PubChem CID 114404598) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 4-(oxan-4-ylmethoxymethyl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-(oxan-4-ylmethoxymethyl)-1,2,3,6-tetrahydropyridine
PubChem CID114404598
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name4-(oxan-4-ylmethoxymethyl)-1,2,3,6-tetrahydropyridine
SMILESC1=C(COCC2CCOCC2)CCNC1
InChIInChI=1S/C12H21NO2/c1-5-13-6-2-11(1)9-15-10-12-3-7-14-8-4-12/h1,12-13H,2-10H2
InChIKeyJWDCGPWFRQPTSR-UHFFFAOYSA-N
XLogP1.35
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5,6,7,8,8a-hexahydro-1H-pyrano[4,3-c]pyridine
CID 166785270
4-(2-Methylpentoxymethyl)-1,2,3,6-tetrahydropyridine
CID 103283983
3-[(3,6-dihydro-2H-pyran-5-ylmethylamino)methyl]pentan-1-ol
CID 112353757
[4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]oxan-4-yl]methanamine
CID 113581620
4-(methoxymethyl)-1-(2-piperidin-4-ylethyl)-3,6-dihydro-2H-pyridine
CID 113581627
4-(2-Methylpropoxymethyl)-1,2,3,6-tetrahydropyridine
CID 114404459
4-(3-Methylbutoxymethyl)-1,2,3,6-tetrahydropyridine
CID 114404465
4-(Oxan-2-ylmethoxymethyl)-1,2,3,6-tetrahydropyridine
CID 114404469
4-(2-Ethylhexoxymethyl)-1,2,3,6-tetrahydropyridine
CID 114404541
4-(4-Methylpentoxymethyl)-1,2,3,6-tetrahydropyridine
CID 114404543
4-(Pentoxymethyl)-1,2,3,6-tetrahydropyridine
CID 114404562
4-(Oxan-4-yloxymethyl)-1,2,3,6-tetrahydropyridine
CID 114404584

Frequently Asked Questions

What is the IUPAC name of 4-(oxan-4-ylmethoxymethyl)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-(oxan-4-ylmethoxymethyl)-1,2,3,6-tetrahydropyridine (CID 114404598) is 4-(oxan-4-ylmethoxymethyl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-(oxan-4-ylmethoxymethyl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-(oxan-4-ylmethoxymethyl)-1,2,3,6-tetrahydropyridine is C1=C(COCC2CCOCC2)CCNC1.
What is the InChIKey of 4-(oxan-4-ylmethoxymethyl)-1,2,3,6-tetrahydropyridine?
The InChIKey is JWDCGPWFRQPTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-5-13-6-2-11(1)9-15-10-12-3-7-14-8-4-12/h1,12-13H,2-10H2.
What are the key properties of 4-(oxan-4-ylmethoxymethyl)-1,2,3,6-tetrahydropyridine?
4-(oxan-4-ylmethoxymethyl)-1,2,3,6-tetrahydropyridine has a molecular weight of 211.30 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-ylmethoxymethyl)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 114404598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).