3-butyl-1,2-dihydropyridine

C9H15N — CID 19373731

IUPAC3-butyl-1,2-dihydropyridine
SMILESCCCCC1=CC=CNC1
InChIInChI=1S/C9H15N/c1-2-3-5-9-6-4-7-10-8-9/h4,6-7,10H,2-3,5,8H2,1H3
InChIKeyJBHKZHJWDDKAEU-UHFFFAOYSA-N
MW137.23 g/mol
LogP2.22
Rot. Bonds3

About 3-butyl-1,2-dihydropyridine

3-butyl-1,2-dihydropyridine (PubChem CID 19373731) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is 3-butyl-1,2-dihydropyridine.

Molecular Properties

Compound Name3-butyl-1,2-dihydropyridine
PubChem CID19373731
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Name3-butyl-1,2-dihydropyridine
SMILESCCCCC1=CC=CNC1
InChIInChI=1S/C9H15N/c1-2-3-5-9-6-4-7-10-8-9/h4,6-7,10H,2-3,5,8H2,1H3
InChIKeyJBHKZHJWDDKAEU-UHFFFAOYSA-N
XLogP2.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1,2-dihydropyridine?
The IUPAC name of 3-butyl-1,2-dihydropyridine (CID 19373731) is 3-butyl-1,2-dihydropyridine.
What is the SMILES notation for 3-butyl-1,2-dihydropyridine?
The canonical SMILES for 3-butyl-1,2-dihydropyridine is CCCCC1=CC=CNC1.
What is the InChIKey of 3-butyl-1,2-dihydropyridine?
The InChIKey is JBHKZHJWDDKAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N/c1-2-3-5-9-6-4-7-10-8-9/h4,6-7,10H,2-3,5,8H2,1H3.
What are the key properties of 3-butyl-1,2-dihydropyridine?
3-butyl-1,2-dihydropyridine has a molecular weight of 137.23 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1,2-dihydropyridine is sourced from PubChem (CID 19373731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).