3-(5-methylhexyl)pyridine

C12H19N — CID 54316004

IUPAC3-(5-methylhexyl)pyridine
SMILESCC(C)CCCCc1cccnc1
InChIInChI=1S/C12H19N/c1-11(2)6-3-4-7-12-8-5-9-13-10-12/h5,8-11H,3-4,6-7H2,1-2H3
InChIKeySYRQMWICCJQGAZ-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.45
Rot. Bonds5

About 3-(5-methylhexyl)pyridine

3-(5-methylhexyl)pyridine (PubChem CID 54316004) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 3-(5-methylhexyl)pyridine.

Molecular Properties

Compound Name3-(5-methylhexyl)pyridine
PubChem CID54316004
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name3-(5-methylhexyl)pyridine
SMILESCC(C)CCCCc1cccnc1
InChIInChI=1S/C12H19N/c1-11(2)6-3-4-7-12-8-5-9-13-10-12/h5,8-11H,3-4,6-7H2,1-2H3
InChIKeySYRQMWICCJQGAZ-UHFFFAOYSA-N
XLogP3.45
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(5-methylhexyl)pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(14-methylpentadecyl)pyridine
CID 19697272
N-methyl-6-pyridin-3-ylhexan-2-amine
CID 18177774
3-(9-methyldodecyl)pyridine
CID 91204403
(2S)-5-pyridin-3-ylpentan-2-ol
CID 10899042
7-methyl-1-pyridin-3-yloctan-4-one
CID 70095682
N,5-dimethyl-N-(pyridin-3-ylmethyl)hexan-1-amine
CID 59176505
6-methyl-1-pyridin-3-ylheptan-3-amine
CID 105127244
N-methyl-14-pyridin-3-yltetradecan-1-amine
CID 11001217
3,5-bis(5-methylhexyl)pyridine
CID 90749065
ethane;4-pyridin-3-ylbutan-1-ol
CID 177219832
(2R)-N-methoxy-2-methyl-12-pyridin-3-yldodecan-1-imine
CID 162860706
(6-methyl-1-pyridin-3-ylheptan-3-yl)hydrazine
CID 105294256

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylhexyl)pyridine?
The IUPAC name of 3-(5-methylhexyl)pyridine (CID 54316004) is 3-(5-methylhexyl)pyridine.
What is the SMILES notation for 3-(5-methylhexyl)pyridine?
The canonical SMILES for 3-(5-methylhexyl)pyridine is CC(C)CCCCc1cccnc1.
What is the InChIKey of 3-(5-methylhexyl)pyridine?
The InChIKey is SYRQMWICCJQGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-11(2)6-3-4-7-12-8-5-9-13-10-12/h5,8-11H,3-4,6-7H2,1-2H3.
What are the key properties of 3-(5-methylhexyl)pyridine?
3-(5-methylhexyl)pyridine has a molecular weight of 177.29 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylhexyl)pyridine is sourced from PubChem (CID 54316004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).