2-hexyl-2-methyl-1H-pyridine

C12H21N — CID 68994259

IUPAC2-hexyl-2-methyl-1H-pyridine
SMILESCCCCCCC1(C)C=CC=CN1
InChIInChI=1S/C12H21N/c1-3-4-5-6-9-12(2)10-7-8-11-13-12/h7-8,10-11,13H,3-6,9H2,1-2H3
InChIKeyBMSOLJMWAZDVMZ-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.39
Rot. Bonds5

About 2-hexyl-2-methyl-1H-pyridine

2-hexyl-2-methyl-1H-pyridine (PubChem CID 68994259) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 2-hexyl-2-methyl-1H-pyridine.

Molecular Properties

Compound Name2-hexyl-2-methyl-1H-pyridine
PubChem CID68994259
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name2-hexyl-2-methyl-1H-pyridine
SMILESCCCCCCC1(C)C=CC=CN1
InChIInChI=1S/C12H21N/c1-3-4-5-6-9-12(2)10-7-8-11-13-12/h7-8,10-11,13H,3-6,9H2,1-2H3
InChIKeyBMSOLJMWAZDVMZ-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
H-Bond Donors ≤ 51
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 2-hexyl-2-methyl-1H-pyridine?
The IUPAC name of 2-hexyl-2-methyl-1H-pyridine (CID 68994259) is 2-hexyl-2-methyl-1H-pyridine.
What is the SMILES notation for 2-hexyl-2-methyl-1H-pyridine?
The canonical SMILES for 2-hexyl-2-methyl-1H-pyridine is CCCCCCC1(C)C=CC=CN1.
What is the InChIKey of 2-hexyl-2-methyl-1H-pyridine?
The InChIKey is BMSOLJMWAZDVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-3-4-5-6-9-12(2)10-7-8-11-13-12/h7-8,10-11,13H,3-6,9H2,1-2H3.
What are the key properties of 2-hexyl-2-methyl-1H-pyridine?
2-hexyl-2-methyl-1H-pyridine has a molecular weight of 179.31 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-2-methyl-1H-pyridine is sourced from PubChem (CID 68994259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).