4-[(3,3,5-trimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine

C15H27NO — CID 114404529

IUPAC4-[(3,3,5-trimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine
SMILESCC1CC(OCC2=CCNCC2)CC(C)(C)C1
InChIInChI=1S/C15H27NO/c1-12-8-14(10-15(2,3)9-12)17-11-13-4-6-16-7-5-13/h4,12,14,16H,5-11H2,1-3H3
InChIKeyBTEPQPQVOXGGTE-UHFFFAOYSA-N
MW237.39 g/mol
LogP3.14
Rot. Bonds3

About 4-[(3,3,5-trimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine

4-[(3,3,5-trimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine (PubChem CID 114404529) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is 4-[(3,3,5-trimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-[(3,3,5-trimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine
PubChem CID114404529
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name4-[(3,3,5-trimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine
SMILESCC1CC(OCC2=CCNCC2)CC(C)(C)C1
InChIInChI=1S/C15H27NO/c1-12-8-14(10-15(2,3)9-12)17-11-13-4-6-16-7-5-13/h4,12,14,16H,5-11H2,1-3H3
InChIKeyBTEPQPQVOXGGTE-UHFFFAOYSA-N
XLogP3.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,3,5-trimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-[(3,3,5-trimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine (CID 114404529) is 4-[(3,3,5-trimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-[(3,3,5-trimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-[(3,3,5-trimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine is CC1CC(OCC2=CCNCC2)CC(C)(C)C1.
What is the InChIKey of 4-[(3,3,5-trimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine?
The InChIKey is BTEPQPQVOXGGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO/c1-12-8-14(10-15(2,3)9-12)17-11-13-4-6-16-7-5-13/h4,12,14,16H,5-11H2,1-3H3.
What are the key properties of 4-[(3,3,5-trimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine?
4-[(3,3,5-trimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine has a molecular weight of 237.39 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3,5-trimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 114404529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).