5-heptan-4-yl-1,2-dihydropyridine

C12H21N — CID 154962344

IUPAC5-heptan-4-yl-1,2-dihydropyridine
SMILESCCCC(CCC)C1=CNCC=C1
InChIInChI=1S/C12H21N/c1-3-6-11(7-4-2)12-8-5-9-13-10-12/h5,8,10-11,13H,3-4,6-7,9H2,1-2H3
InChIKeyPQBDOCUPAXHHJY-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.25
Rot. Bonds5

About 5-heptan-4-yl-1,2-dihydropyridine

5-heptan-4-yl-1,2-dihydropyridine (PubChem CID 154962344) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 5-heptan-4-yl-1,2-dihydropyridine.

Molecular Properties

Compound Name5-heptan-4-yl-1,2-dihydropyridine
PubChem CID154962344
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name5-heptan-4-yl-1,2-dihydropyridine
SMILESCCCC(CCC)C1=CNCC=C1
InChIInChI=1S/C12H21N/c1-3-6-11(7-4-2)12-8-5-9-13-10-12/h5,8,10-11,13H,3-4,6-7,9H2,1-2H3
InChIKeyPQBDOCUPAXHHJY-UHFFFAOYSA-N
XLogP3.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-heptan-4-yl-1,2-dihydropyridine?
The IUPAC name of 5-heptan-4-yl-1,2-dihydropyridine (CID 154962344) is 5-heptan-4-yl-1,2-dihydropyridine.
What is the SMILES notation for 5-heptan-4-yl-1,2-dihydropyridine?
The canonical SMILES for 5-heptan-4-yl-1,2-dihydropyridine is CCCC(CCC)C1=CNCC=C1.
What is the InChIKey of 5-heptan-4-yl-1,2-dihydropyridine?
The InChIKey is PQBDOCUPAXHHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-3-6-11(7-4-2)12-8-5-9-13-10-12/h5,8,10-11,13H,3-4,6-7,9H2,1-2H3.
What are the key properties of 5-heptan-4-yl-1,2-dihydropyridine?
5-heptan-4-yl-1,2-dihydropyridine has a molecular weight of 179.31 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptan-4-yl-1,2-dihydropyridine is sourced from PubChem (CID 154962344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).