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

C14H25N — CID 129191503

IUPAC4-tert-butyl-2-pentyl-3,4-dihydropyridine
SMILESCCCCCC1=NC=CC(C(C)(C)C)C1
InChIInChI=1S/C14H25N/c1-5-6-7-8-13-11-12(9-10-15-13)14(2,3)4/h9-10,12H,5-8,11H2,1-4H3
InChIKeyQMSKJGODQLMUFG-UHFFFAOYSA-N
MW207.36 g/mol
LogP4.59
Rot. Bonds4

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

4-tert-butyl-2-pentyl-3,4-dihydropyridine (PubChem CID 129191503) has the molecular formula C14H25N and a molecular weight of 207.36 g/mol. Its IUPAC name is 4-tert-butyl-2-pentyl-3,4-dihydropyridine.

Molecular Properties

Compound Name4-tert-butyl-2-pentyl-3,4-dihydropyridine
PubChem CID129191503
Molecular FormulaC14H25N
Molecular Weight207.36 g/mol
Exact Mass207.20
IUPAC Name4-tert-butyl-2-pentyl-3,4-dihydropyridine
SMILESCCCCCC1=NC=CC(C(C)(C)C)C1
InChIInChI=1S/C14H25N/c1-5-6-7-8-13-11-12(9-10-15-13)14(2,3)4/h9-10,12H,5-8,11H2,1-4H3
InChIKeyQMSKJGODQLMUFG-UHFFFAOYSA-N
XLogP4.59
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.36
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-pentyl-3,4-dihydropyridine?
The IUPAC name of 4-tert-butyl-2-pentyl-3,4-dihydropyridine (CID 129191503) is 4-tert-butyl-2-pentyl-3,4-dihydropyridine.
What is the SMILES notation for 4-tert-butyl-2-pentyl-3,4-dihydropyridine?
The canonical SMILES for 4-tert-butyl-2-pentyl-3,4-dihydropyridine is CCCCCC1=NC=CC(C(C)(C)C)C1.
What is the InChIKey of 4-tert-butyl-2-pentyl-3,4-dihydropyridine?
The InChIKey is QMSKJGODQLMUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N/c1-5-6-7-8-13-11-12(9-10-15-13)14(2,3)4/h9-10,12H,5-8,11H2,1-4H3.
What are the key properties of 4-tert-butyl-2-pentyl-3,4-dihydropyridine?
4-tert-butyl-2-pentyl-3,4-dihydropyridine has a molecular weight of 207.36 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-pentyl-3,4-dihydropyridine is sourced from PubChem (CID 129191503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).