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

C16H31N — CID 59036727

IUPAC3,4-ditert-butyl-1-propyl-3,4-dihydro-2H-pyridine
SMILESCCCN1C=CC(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/h9,11,13-14H,8,10,12H2,1-7H3
InChIKeyJMQWZEFLPXXZPW-UHFFFAOYSA-N
MW237.43 g/mol
LogP4.55
Rot. Bonds2

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

3,4-ditert-butyl-1-propyl-3,4-dihydro-2H-pyridine (PubChem CID 59036727) has the molecular formula C16H31N and a molecular weight of 237.43 g/mol. Its IUPAC name is 3,4-ditert-butyl-1-propyl-3,4-dihydro-2H-pyridine.

Molecular Properties

Compound Name3,4-ditert-butyl-1-propyl-3,4-dihydro-2H-pyridine
PubChem CID59036727
Molecular FormulaC16H31N
Molecular Weight237.43 g/mol
Exact Mass237.25
IUPAC Name3,4-ditert-butyl-1-propyl-3,4-dihydro-2H-pyridine
SMILESCCCN1C=CC(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/h9,11,13-14H,8,10,12H2,1-7H3
InChIKeyJMQWZEFLPXXZPW-UHFFFAOYSA-N
XLogP4.55
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 ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyl-1-propyl-3,4-dihydro-2H-pyridine?
The IUPAC name of 3,4-ditert-butyl-1-propyl-3,4-dihydro-2H-pyridine (CID 59036727) is 3,4-ditert-butyl-1-propyl-3,4-dihydro-2H-pyridine.
What is the SMILES notation for 3,4-ditert-butyl-1-propyl-3,4-dihydro-2H-pyridine?
The canonical SMILES for 3,4-ditert-butyl-1-propyl-3,4-dihydro-2H-pyridine is CCCN1C=CC(C(C)(C)C)C(C(C)(C)C)C1.
What is the InChIKey of 3,4-ditert-butyl-1-propyl-3,4-dihydro-2H-pyridine?
The InChIKey is JMQWZEFLPXXZPW-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/h9,11,13-14H,8,10,12H2,1-7H3.
What are the key properties of 3,4-ditert-butyl-1-propyl-3,4-dihydro-2H-pyridine?
3,4-ditert-butyl-1-propyl-3,4-dihydro-2H-pyridine has a molecular weight of 237.43 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-1-propyl-3,4-dihydro-2H-pyridine is sourced from PubChem (CID 59036727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).