4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl]-1,2,3,6-tetrahydropyridine

C16H27NO — CID 114404628

IUPAC4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl]-1,2,3,6-tetrahydropyridine
SMILESCC1(C)C2CCC1(C)C(OCC1=CCNCC1)C2
InChIInChI=1S/C16H27NO/c1-15(2)13-4-7-16(15,3)14(10-13)18-11-12-5-8-17-9-6-12/h5,13-14,17H,4,6-11H2,1-3H3
InChIKeyQWCCQCWLWYUPNU-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.14
Rot. Bonds3

About 4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl]-1,2,3,6-tetrahydropyridine

4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl]-1,2,3,6-tetrahydropyridine (PubChem CID 114404628) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl]-1,2,3,6-tetrahydropyridine
PubChem CID114404628
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl]-1,2,3,6-tetrahydropyridine
SMILESCC1(C)C2CCC1(C)C(OCC1=CCNCC1)C2
InChIInChI=1S/C16H27NO/c1-15(2)13-4-7-16(15,3)14(10-13)18-11-12-5-8-17-9-6-12/h5,13-14,17H,4,6-11H2,1-3H3
InChIKeyQWCCQCWLWYUPNU-UHFFFAOYSA-N
XLogP3.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
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-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl]-1,2,3,6-tetrahydropyridine (CID 114404628) is 4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl]-1,2,3,6-tetrahydropyridine is CC1(C)C2CCC1(C)C(OCC1=CCNCC1)C2.
What is the InChIKey of 4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl]-1,2,3,6-tetrahydropyridine?
The InChIKey is QWCCQCWLWYUPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-15(2)13-4-7-16(15,3)14(10-13)18-11-12-5-8-17-9-6-12/h5,13-14,17H,4,6-11H2,1-3H3.
What are the key properties of 4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl]-1,2,3,6-tetrahydropyridine?
4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl]-1,2,3,6-tetrahydropyridine has a molecular weight of 249.40 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-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 114404628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).