3,5-dimethyl-1-pent-4-ynyl-3,6-dihydro-2H-pyridine

C12H19N — CID 131041599

IUPAC3,5-dimethyl-1-pent-4-ynyl-3,6-dihydro-2H-pyridine
SMILESC#CCCCN1CC(C)=CC(C)C1
InChIInChI=1S/C12H19N/c1-4-5-6-7-13-9-11(2)8-12(3)10-13/h1,8,11H,5-7,9-10H2,2-3H3
InChIKeyCTKYLQROSGIZPK-UHFFFAOYSA-N
MW177.29 g/mol
LogP2.30
Rot. Bonds3

About 3,5-dimethyl-1-pent-4-ynyl-3,6-dihydro-2H-pyridine

3,5-dimethyl-1-pent-4-ynyl-3,6-dihydro-2H-pyridine (PubChem CID 131041599) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 3,5-dimethyl-1-pent-4-ynyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name3,5-dimethyl-1-pent-4-ynyl-3,6-dihydro-2H-pyridine
PubChem CID131041599
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name3,5-dimethyl-1-pent-4-ynyl-3,6-dihydro-2H-pyridine
SMILESC#CCCCN1CC(C)=CC(C)C1
InChIInChI=1S/C12H19N/c1-4-5-6-7-13-9-11(2)8-12(3)10-13/h1,8,11H,5-7,9-10H2,2-3H3
InChIKeyCTKYLQROSGIZPK-UHFFFAOYSA-N
XLogP2.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-pent-4-ynyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 3,5-dimethyl-1-pent-4-ynyl-3,6-dihydro-2H-pyridine (CID 131041599) is 3,5-dimethyl-1-pent-4-ynyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 3,5-dimethyl-1-pent-4-ynyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 3,5-dimethyl-1-pent-4-ynyl-3,6-dihydro-2H-pyridine is C#CCCCN1CC(C)=CC(C)C1.
What is the InChIKey of 3,5-dimethyl-1-pent-4-ynyl-3,6-dihydro-2H-pyridine?
The InChIKey is CTKYLQROSGIZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-4-5-6-7-13-9-11(2)8-12(3)10-13/h1,8,11H,5-7,9-10H2,2-3H3.
What are the key properties of 3,5-dimethyl-1-pent-4-ynyl-3,6-dihydro-2H-pyridine?
3,5-dimethyl-1-pent-4-ynyl-3,6-dihydro-2H-pyridine has a molecular weight of 177.29 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-pent-4-ynyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 131041599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).