4-(octan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine

C14H27NO — CID 114404537

IUPAC4-(octan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine
SMILESCCCCCCC(C)OCC1=CCNCC1
InChIInChI=1S/C14H27NO/c1-3-4-5-6-7-13(2)16-12-14-8-10-15-11-9-14/h8,13,15H,3-7,9-12H2,1-2H3
InChIKeyBADWDKXMCXEPDR-UHFFFAOYSA-N
MW225.38 g/mol
LogP3.28
Rot. Bonds8

About 4-(octan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine

4-(octan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine (PubChem CID 114404537) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is 4-(octan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-(octan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine
PubChem CID114404537
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name4-(octan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine
SMILESCCCCCCC(C)OCC1=CCNCC1
InChIInChI=1S/C14H27NO/c1-3-4-5-6-7-13(2)16-12-14-8-10-15-11-9-14/h8,13,15H,3-7,9-12H2,1-2H3
InChIKeyBADWDKXMCXEPDR-UHFFFAOYSA-N
XLogP3.28
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 ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(Ethoxymethyl)-1,2,3,6-tetrahydropyridin-1-ium
CID 163465648
1-(cyclopenten-1-yl)-N-ethyl-3-(oxan-2-yl)propan-1-amine
CID 63953545
1-(cyclohexen-1-yl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine
CID 65156046
(2E)-N-ethyl-2-[(5-methyloxolan-2-yl)methylidene]butan-1-amine
CID 82838944
(2E)-2-[(5-methyloxolan-2-yl)methylidene]-N-propylbutan-1-amine
CID 82838945
4-(Propan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine
CID 84716602
4-(Pentan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine
CID 102982177
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-(oxan-2-yl)ethanamine
CID 103992783
N-ethyl-5-methyl-1-(oxan-2-yl)hex-4-en-3-amine
CID 105004453
5-methyl-1-(oxan-2-yl)-N-propylhex-4-en-3-amine
CID 105004924
N,5-dimethyl-1-(oxan-2-yl)hex-4-en-3-amine
CID 105004925
1-(cyclohexen-1-yl)-N-ethyl-4-methoxypentan-1-amine
CID 106657410

Frequently Asked Questions

What is the IUPAC name of 4-(octan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-(octan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine (CID 114404537) is 4-(octan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-(octan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-(octan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine is CCCCCCC(C)OCC1=CCNCC1.
What is the InChIKey of 4-(octan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine?
The InChIKey is BADWDKXMCXEPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO/c1-3-4-5-6-7-13(2)16-12-14-8-10-15-11-9-14/h8,13,15H,3-7,9-12H2,1-2H3.
What are the key properties of 4-(octan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine?
4-(octan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine has a molecular weight of 225.38 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(octan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 114404537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).