3-tert-butyl-3,4-dihydropyridine

C9H15N — CID 14979271

IUPAC3-tert-butyl-3,4-dihydropyridine
SMILESCC(C)(C)C1C=NC=CC1
InChIInChI=1S/C9H15N/c1-9(2,3)8-5-4-6-10-7-8/h4,6-8H,5H2,1-3H3
InChIKeyJDDSLWSVIGVNAU-UHFFFAOYSA-N
MW137.23 g/mol
LogP2.64
Rot. Bonds

About 3-tert-butyl-3,4-dihydropyridine

3-tert-butyl-3,4-dihydropyridine (PubChem CID 14979271) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is 3-tert-butyl-3,4-dihydropyridine.

Molecular Properties

Compound Name3-tert-butyl-3,4-dihydropyridine
PubChem CID14979271
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Name3-tert-butyl-3,4-dihydropyridine
SMILESCC(C)(C)C1C=NC=CC1
InChIInChI=1S/C9H15N/c1-9(2,3)8-5-4-6-10-7-8/h4,6-8H,5H2,1-3H3
InChIKeyJDDSLWSVIGVNAU-UHFFFAOYSA-N
XLogP2.64
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-3,4-dihydropyridine?
The IUPAC name of 3-tert-butyl-3,4-dihydropyridine (CID 14979271) is 3-tert-butyl-3,4-dihydropyridine.
What is the SMILES notation for 3-tert-butyl-3,4-dihydropyridine?
The canonical SMILES for 3-tert-butyl-3,4-dihydropyridine is CC(C)(C)C1C=NC=CC1.
What is the InChIKey of 3-tert-butyl-3,4-dihydropyridine?
The InChIKey is JDDSLWSVIGVNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N/c1-9(2,3)8-5-4-6-10-7-8/h4,6-8H,5H2,1-3H3.
What are the key properties of 3-tert-butyl-3,4-dihydropyridine?
3-tert-butyl-3,4-dihydropyridine has a molecular weight of 137.23 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3,4-dihydropyridine is sourced from PubChem (CID 14979271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).