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

C12H23NO — CID 114404455

IUPAC4-(4-methylpentan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine
SMILESCC(C)CC(C)OCC1=CCNCC1
InChIInChI=1S/C12H23NO/c1-10(2)8-11(3)14-9-12-4-6-13-7-5-12/h4,10-11,13H,5-9H2,1-3H3
InChIKeyZIIPPYLHODDATE-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.36
Rot. Bonds5

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

4-(4-methylpentan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine (PubChem CID 114404455) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 4-(4-methylpentan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-(4-methylpentan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine
PubChem CID114404455
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name4-(4-methylpentan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine
SMILESCC(C)CC(C)OCC1=CCNCC1
InChIInChI=1S/C12H23NO/c1-10(2)8-11(3)14-9-12-4-6-13-7-5-12/h4,10-11,13H,5-9H2,1-3H3
InChIKeyZIIPPYLHODDATE-UHFFFAOYSA-N
XLogP2.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1,1,1-Trifluoropropan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine
CID 114404624
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
ethane;N-methyl-3-(6-methyl-5-methylidene-4H-pyran-2-yl)propan-1-amine;molecular hydrogen
CID 177320207
(2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-(2-methylpropyl)butan-1-amine
CID 79328688
(2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-ethylbutan-1-amine
CID 79329300
(2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-propylbutan-1-amine
CID 79329893
(2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methyl-N-propylbutan-1-amine
CID 79338626
(2E)-N-tert-butyl-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutan-1-amine
CID 79338655
(2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 79338938
(2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N,3-dimethylbutan-1-amine
CID 79339322

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpentan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-(4-methylpentan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine (CID 114404455) is 4-(4-methylpentan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-(4-methylpentan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-(4-methylpentan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine is CC(C)CC(C)OCC1=CCNCC1.
What is the InChIKey of 4-(4-methylpentan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine?
The InChIKey is ZIIPPYLHODDATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-10(2)8-11(3)14-9-12-4-6-13-7-5-12/h4,10-11,13H,5-9H2,1-3H3.
What are the key properties of 4-(4-methylpentan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine?
4-(4-methylpentan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine has a molecular weight of 197.32 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpentan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 114404455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).