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

C12H23NO — CID 114404535

IUPAC4-(hexoxymethyl)-1,2,3,6-tetrahydropyridine
SMILESCCCCCCOCC1=CCNCC1
InChIInChI=1S/C12H23NO/c1-2-3-4-5-10-14-11-12-6-8-13-9-7-12/h6,13H,2-5,7-11H2,1H3
InChIKeyCMPIJKOJQVVVDM-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.50
Rot. Bonds7

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

4-(hexoxymethyl)-1,2,3,6-tetrahydropyridine (PubChem CID 114404535) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 4-(hexoxymethyl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-(hexoxymethyl)-1,2,3,6-tetrahydropyridine
PubChem CID114404535
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name4-(hexoxymethyl)-1,2,3,6-tetrahydropyridine
SMILESCCCCCCOCC1=CCNCC1
InChIInChI=1S/C12H23NO/c1-2-3-4-5-10-14-11-12-6-8-13-9-7-12/h6,13H,2-5,7-11H2,1H3
InChIKeyCMPIJKOJQVVVDM-UHFFFAOYSA-N
XLogP2.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.50
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-(Methoxymethyl)-1,2,3,6-tetrahydropyridine hydrochloride
CID 75481406
4-(Methoxymethyl)-1,2,3,6-tetrahydropyridine
CID 14442217
4-(4,4,4-Trifluorobutoxymethyl)-1,2,3,6-tetrahydropyridine
CID 114404639
N-[2-(3,6-dihydro-2H-pyran-5-yl)ethyl]-3,3-dimethylbutan-1-amine;molecular hydrogen
CID 143543963
4-(Ethoxymethyl)-1,2,3,6-tetrahydropyridin-1-ium
CID 163465648
3-[(4-methyl-3,6-dihydro-2H-pyran-6-yl)methyl]-2,5-dihydro-1H-pyrrole
CID 167165142
(2Z)-2-(oxolan-2-ylmethylidene)-N-propylbutan-1-amine
CID 82836809
(2Z)-N-ethyl-2-(oxolan-2-ylmethylidene)butan-1-amine
CID 82838509
(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
(2E)-2-[(5-methyloxolan-2-yl)methylidene]-N-(2-methylpropyl)butan-1-amine
CID 82839274
(E)-N-ethyl-2-methyl-3-(5-methyloxolan-2-yl)prop-2-en-1-amine
CID 82840435

Frequently Asked Questions

What is the IUPAC name of 4-(hexoxymethyl)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-(hexoxymethyl)-1,2,3,6-tetrahydropyridine (CID 114404535) is 4-(hexoxymethyl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-(hexoxymethyl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-(hexoxymethyl)-1,2,3,6-tetrahydropyridine is CCCCCCOCC1=CCNCC1.
What is the InChIKey of 4-(hexoxymethyl)-1,2,3,6-tetrahydropyridine?
The InChIKey is CMPIJKOJQVVVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-2-3-4-5-10-14-11-12-6-8-13-9-7-12/h6,13H,2-5,7-11H2,1H3.
What are the key properties of 4-(hexoxymethyl)-1,2,3,6-tetrahydropyridine?
4-(hexoxymethyl)-1,2,3,6-tetrahydropyridine has a molecular weight of 197.32 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hexoxymethyl)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 114404535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).