4-tert-butyl-2-propyl-3,4-dihydropyridine

C12H21N — CID 134277249

IUPAC4-tert-butyl-2-propyl-3,4-dihydropyridine
SMILESCCCC1=NC=CC(C(C)(C)C)C1
InChIInChI=1S/C12H21N/c1-5-6-11-9-10(7-8-13-11)12(2,3)4/h7-8,10H,5-6,9H2,1-4H3
InChIKeyBRWOTEWPSYTWTO-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.81
Rot. Bonds2

About 4-tert-butyl-2-propyl-3,4-dihydropyridine

4-tert-butyl-2-propyl-3,4-dihydropyridine (PubChem CID 134277249) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 4-tert-butyl-2-propyl-3,4-dihydropyridine.

Molecular Properties

Compound Name4-tert-butyl-2-propyl-3,4-dihydropyridine
PubChem CID134277249
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name4-tert-butyl-2-propyl-3,4-dihydropyridine
SMILESCCCC1=NC=CC(C(C)(C)C)C1
InChIInChI=1S/C12H21N/c1-5-6-11-9-10(7-8-13-11)12(2,3)4/h7-8,10H,5-6,9H2,1-4H3
InChIKeyBRWOTEWPSYTWTO-UHFFFAOYSA-N
XLogP3.81
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-tert-butyl-2-propyl-3,4-dihydropyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-propyl-3,4-dihydropyridine?
The IUPAC name of 4-tert-butyl-2-propyl-3,4-dihydropyridine (CID 134277249) is 4-tert-butyl-2-propyl-3,4-dihydropyridine.
What is the SMILES notation for 4-tert-butyl-2-propyl-3,4-dihydropyridine?
The canonical SMILES for 4-tert-butyl-2-propyl-3,4-dihydropyridine is CCCC1=NC=CC(C(C)(C)C)C1.
What is the InChIKey of 4-tert-butyl-2-propyl-3,4-dihydropyridine?
The InChIKey is BRWOTEWPSYTWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-5-6-11-9-10(7-8-13-11)12(2,3)4/h7-8,10H,5-6,9H2,1-4H3.
What are the key properties of 4-tert-butyl-2-propyl-3,4-dihydropyridine?
4-tert-butyl-2-propyl-3,4-dihydropyridine has a molecular weight of 179.31 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-propyl-3,4-dihydropyridine is sourced from PubChem (CID 134277249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).