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

C14H25NO — CID 114404659

IUPAC4-[(4,4-dimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine
SMILESCC1(C)CCC(OCC2=CCNCC2)CC1
InChIInChI=1S/C14H25NO/c1-14(2)7-3-13(4-8-14)16-11-12-5-9-15-10-6-12/h5,13,15H,3-4,6-11H2,1-2H3
InChIKeyKCHRMYNYQBEQEX-UHFFFAOYSA-N
MW223.36 g/mol
LogP2.89
Rot. Bonds3

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

4-[(4,4-dimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine (PubChem CID 114404659) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is 4-[(4,4-dimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-[(4,4-dimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine
PubChem CID114404659
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name4-[(4,4-dimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine
SMILESCC1(C)CCC(OCC2=CCNCC2)CC1
InChIInChI=1S/C14H25NO/c1-14(2)7-3-13(4-8-14)16-11-12-5-9-15-10-6-12/h5,13,15H,3-4,6-11H2,1-2H3
InChIKeyKCHRMYNYQBEQEX-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
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-[(4,4-dimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-[(4,4-dimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine (CID 114404659) is 4-[(4,4-dimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-[(4,4-dimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-[(4,4-dimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine is CC1(C)CCC(OCC2=CCNCC2)CC1.
What is the InChIKey of 4-[(4,4-dimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine?
The InChIKey is KCHRMYNYQBEQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO/c1-14(2)7-3-13(4-8-14)16-11-12-5-9-15-10-6-12/h5,13,15H,3-4,6-11H2,1-2H3.
What are the key properties of 4-[(4,4-dimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine?
4-[(4,4-dimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine has a molecular weight of 223.36 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-dimethylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 114404659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).