6-buta-1,3-dien-2-yl-4-tert-butyl-3,4-dihydropyridine

C13H19N — CID 143194824

IUPAC6-buta-1,3-dien-2-yl-4-tert-butyl-3,4-dihydropyridine
SMILESC=CC(=C)C1=CC(C(C)(C)C)CC=N1
InChIInChI=1S/C13H19N/c1-6-10(2)12-9-11(7-8-14-12)13(3,4)5/h6,8-9,11H,1-2,7H2,3-5H3
InChIKeyZTVMKJCEVCUKAF-UHFFFAOYSA-N
MW189.30 g/mol
LogP3.75
Rot. Bonds2

About 6-buta-1,3-dien-2-yl-4-tert-butyl-3,4-dihydropyridine

6-buta-1,3-dien-2-yl-4-tert-butyl-3,4-dihydropyridine (PubChem CID 143194824) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is 6-buta-1,3-dien-2-yl-4-tert-butyl-3,4-dihydropyridine.

Molecular Properties

Compound Name6-buta-1,3-dien-2-yl-4-tert-butyl-3,4-dihydropyridine
PubChem CID143194824
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name6-buta-1,3-dien-2-yl-4-tert-butyl-3,4-dihydropyridine
SMILESC=CC(=C)C1=CC(C(C)(C)C)CC=N1
InChIInChI=1S/C13H19N/c1-6-10(2)12-9-11(7-8-14-12)13(3,4)5/h6,8-9,11H,1-2,7H2,3-5H3
InChIKeyZTVMKJCEVCUKAF-UHFFFAOYSA-N
XLogP3.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 67968391
(4S)-1,4-dimethyl-4,4a-dihydroisoquinoline
CID 68330512
(2E,3Z)-3-[(2,4-dimethylcyclobutyl)methylidene]-2-ethylidenepyridine
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3-Ethyl-3,5-dimethyl-7-pentan-3-ylazepine
CID 90861129
3-methyl-6-[(4E)-nona-2,4,6-trien-4-yl]-3,4-dihydropyridine
CID 90880500
5-tert-butyl-4-methyl-7-propan-2-yl-3H-azepine
CID 91247471
N-(3,5,6-trimethylocta-1,3-dien-2-yl)propan-1-imine
CID 91553754
4,5-Ditert-butyl-2,5-dihydropyridine
CID 117715661
6-[(Z)-but-1-enyl]-4-ethyl-3-[(3Z,5Z)-hepta-3,5-dien-2-yl]-3,4-dihydropyridine
CID 118616845
6-Methyl-4-(3-methylidenepent-4-enyl)-3,4-dihydropyridine
CID 123172598

Frequently Asked Questions

What is the IUPAC name of 6-buta-1,3-dien-2-yl-4-tert-butyl-3,4-dihydropyridine?
The IUPAC name of 6-buta-1,3-dien-2-yl-4-tert-butyl-3,4-dihydropyridine (CID 143194824) is 6-buta-1,3-dien-2-yl-4-tert-butyl-3,4-dihydropyridine.
What is the SMILES notation for 6-buta-1,3-dien-2-yl-4-tert-butyl-3,4-dihydropyridine?
The canonical SMILES for 6-buta-1,3-dien-2-yl-4-tert-butyl-3,4-dihydropyridine is C=CC(=C)C1=CC(C(C)(C)C)CC=N1.
What is the InChIKey of 6-buta-1,3-dien-2-yl-4-tert-butyl-3,4-dihydropyridine?
The InChIKey is ZTVMKJCEVCUKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N/c1-6-10(2)12-9-11(7-8-14-12)13(3,4)5/h6,8-9,11H,1-2,7H2,3-5H3.
What are the key properties of 6-buta-1,3-dien-2-yl-4-tert-butyl-3,4-dihydropyridine?
6-buta-1,3-dien-2-yl-4-tert-butyl-3,4-dihydropyridine has a molecular weight of 189.30 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-buta-1,3-dien-2-yl-4-tert-butyl-3,4-dihydropyridine is sourced from PubChem (CID 143194824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).