4,5-ditert-butyl-1-propyl-3,6-dihydro-2H-pyridine

C16H31N — CID 23552361

IUPAC4,5-ditert-butyl-1-propyl-3,6-dihydro-2H-pyridine
SMILESCCCN1CCC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C16H31N/c1-8-10-17-11-9-13(15(2,3)4)14(12-17)16(5,6)7/h8-12H2,1-7H3
InChIKeyPVFPOOZLKRLZBC-UHFFFAOYSA-N
MW237.43 g/mol
LogP4.49
Rot. Bonds2

About 4,5-ditert-butyl-1-propyl-3,6-dihydro-2H-pyridine

4,5-ditert-butyl-1-propyl-3,6-dihydro-2H-pyridine (PubChem CID 23552361) has the molecular formula C16H31N and a molecular weight of 237.43 g/mol. Its IUPAC name is 4,5-ditert-butyl-1-propyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name4,5-ditert-butyl-1-propyl-3,6-dihydro-2H-pyridine
PubChem CID23552361
Molecular FormulaC16H31N
Molecular Weight237.43 g/mol
Exact Mass237.25
IUPAC Name4,5-ditert-butyl-1-propyl-3,6-dihydro-2H-pyridine
SMILESCCCN1CCC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C16H31N/c1-8-10-17-11-9-13(15(2,3)4)14(12-17)16(5,6)7/h8-12H2,1-7H3
InChIKeyPVFPOOZLKRLZBC-UHFFFAOYSA-N
XLogP4.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.43
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-ditert-butyl-1-propyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 4,5-ditert-butyl-1-propyl-3,6-dihydro-2H-pyridine (CID 23552361) is 4,5-ditert-butyl-1-propyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 4,5-ditert-butyl-1-propyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 4,5-ditert-butyl-1-propyl-3,6-dihydro-2H-pyridine is CCCN1CCC(C(C)(C)C)=C(C(C)(C)C)C1.
What is the InChIKey of 4,5-ditert-butyl-1-propyl-3,6-dihydro-2H-pyridine?
The InChIKey is PVFPOOZLKRLZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N/c1-8-10-17-11-9-13(15(2,3)4)14(12-17)16(5,6)7/h8-12H2,1-7H3.
What are the key properties of 4,5-ditert-butyl-1-propyl-3,6-dihydro-2H-pyridine?
4,5-ditert-butyl-1-propyl-3,6-dihydro-2H-pyridine has a molecular weight of 237.43 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-1-propyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 23552361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).