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

C14H25NO — CID 114404620

IUPAC4-[(3,4-dimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine
SMILESCC1CCC(OCC2=CCNCC2)CC1C
InChIInChI=1S/C14H25NO/c1-11-3-4-14(9-12(11)2)16-10-13-5-7-15-8-6-13/h5,11-12,14-15H,3-4,6-10H2,1-2H3
InChIKeyCTHAWKAWHJREHT-UHFFFAOYSA-N
MW223.36 g/mol
LogP2.75
Rot. Bonds3

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

4-[(3,4-dimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine (PubChem CID 114404620) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is 4-[(3,4-dimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-[(3,4-dimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine
PubChem CID114404620
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name4-[(3,4-dimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine
SMILESCC1CCC(OCC2=CCNCC2)CC1C
InChIInChI=1S/C14H25NO/c1-11-3-4-14(9-12(11)2)16-10-13-5-7-15-8-6-13/h5,11-12,14-15H,3-4,6-10H2,1-2H3
InChIKeyCTHAWKAWHJREHT-UHFFFAOYSA-N
XLogP2.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 52.75
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-[(3,4-dimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-[(3,4-dimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine (CID 114404620) is 4-[(3,4-dimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-[(3,4-dimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-[(3,4-dimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine is CC1CCC(OCC2=CCNCC2)CC1C.
What is the InChIKey of 4-[(3,4-dimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine?
The InChIKey is CTHAWKAWHJREHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO/c1-11-3-4-14(9-12(11)2)16-10-13-5-7-15-8-6-13/h5,11-12,14-15H,3-4,6-10H2,1-2H3.
What are the key properties of 4-[(3,4-dimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine?
4-[(3,4-dimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine has a molecular weight of 223.36 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 114404620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).