4-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine

C16H29NO — CID 114404456

IUPAC4-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine
SMILESCC1CCC(C(C)C)C(OCC2=CCNCC2)C1
InChIInChI=1S/C16H29NO/c1-12(2)15-5-4-13(3)10-16(15)18-11-14-6-8-17-9-7-14/h6,12-13,15-17H,4-5,7-11H2,1-3H3
InChIKeyFEUCNNCKWSQMDO-UHFFFAOYSA-N
MW251.41 g/mol
LogP3.38
Rot. Bonds4

About 4-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine

4-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine (PubChem CID 114404456) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 4-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine
PubChem CID114404456
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name4-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine
SMILESCC1CCC(C(C)C)C(OCC2=CCNCC2)C1
InChIInChI=1S/C16H29NO/c1-12(2)15-5-4-13(3)10-16(15)18-11-14-6-8-17-9-7-14/h6,12-13,15-17H,4-5,7-11H2,1-3H3
InChIKeyFEUCNNCKWSQMDO-UHFFFAOYSA-N
XLogP3.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.38
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-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine (CID 114404456) is 4-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine is CC1CCC(C(C)C)C(OCC2=CCNCC2)C1.
What is the InChIKey of 4-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine?
The InChIKey is FEUCNNCKWSQMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-12(2)15-5-4-13(3)10-16(15)18-11-14-6-8-17-9-7-14/h6,12-13,15-17H,4-5,7-11H2,1-3H3.
What are the key properties of 4-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine?
4-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine has a molecular weight of 251.41 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 114404456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).