3,6-ditert-butyl-2,3-dihydropyridine

C13H23N — CID 58579568

IUPAC3,6-ditert-butyl-2,3-dihydropyridine
SMILESCC(C)(C)C1=NCC(C(C)(C)C)C=C1
InChIInChI=1S/C13H23N/c1-12(2,3)10-7-8-11(14-9-10)13(4,5)6/h7-8,10H,9H2,1-6H3
InChIKeyJKBVXFMPLVWHHF-UHFFFAOYSA-N
MW193.33 g/mol
LogP3.71
Rot. Bonds

About 3,6-ditert-butyl-2,3-dihydropyridine

3,6-ditert-butyl-2,3-dihydropyridine (PubChem CID 58579568) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is 3,6-ditert-butyl-2,3-dihydropyridine.

Molecular Properties

Compound Name3,6-ditert-butyl-2,3-dihydropyridine
PubChem CID58579568
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC Name3,6-ditert-butyl-2,3-dihydropyridine
SMILESCC(C)(C)C1=NCC(C(C)(C)C)C=C1
InChIInChI=1S/C13H23N/c1-12(2,3)10-7-8-11(14-9-10)13(4,5)6/h7-8,10H,9H2,1-6H3
InChIKeyJKBVXFMPLVWHHF-UHFFFAOYSA-N
XLogP3.71
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Isopropylidene(1-methylbenzyl)amine
CID 129797035
3-Fluoro-6-propan-2-yl-2,3-dihydropyridine
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CID 162618927
3-Fluoro-3-methyl-7-propan-2-yl-2,4-dihydroazepine
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2,5-ditert-butyl-2H-pyrrole
CID 22374998
5-tert-butyl-2H-pyrrole
CID 57674557
3,5-ditert-butyl-2H-pyrrole
CID 58139020
6-Tert-butyl-2,3-dihydropyridine
CID 58674837
(2S)-2-methyl-6-propan-2-yl-2,3-dihydropyridine
CID 67991604
(2S)-2-methyl-6-(2-methylpropyl)-2,3-dihydropyridine
CID 67991639
6-Propan-2-yl-2,3-dihydropyridine
CID 70224591
2-Methyl-6-propan-2-yl-2,3-dihydropyridine
CID 77393444

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-2,3-dihydropyridine?
The IUPAC name of 3,6-ditert-butyl-2,3-dihydropyridine (CID 58579568) is 3,6-ditert-butyl-2,3-dihydropyridine.
What is the SMILES notation for 3,6-ditert-butyl-2,3-dihydropyridine?
The canonical SMILES for 3,6-ditert-butyl-2,3-dihydropyridine is CC(C)(C)C1=NCC(C(C)(C)C)C=C1.
What is the InChIKey of 3,6-ditert-butyl-2,3-dihydropyridine?
The InChIKey is JKBVXFMPLVWHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N/c1-12(2,3)10-7-8-11(14-9-10)13(4,5)6/h7-8,10H,9H2,1-6H3.
What are the key properties of 3,6-ditert-butyl-2,3-dihydropyridine?
3,6-ditert-butyl-2,3-dihydropyridine has a molecular weight of 193.33 g/mol, XLogP of 3.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-2,3-dihydropyridine is sourced from PubChem (CID 58579568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).