3-(4,4-dimethylhexyl)pyridine

C13H21N — CID 54117003

IUPAC3-(4,4-dimethylhexyl)pyridine
SMILESCCC(C)(C)CCCc1cccnc1
InChIInChI=1S/C13H21N/c1-4-13(2,3)9-5-7-12-8-6-10-14-11-12/h6,8,10-11H,4-5,7,9H2,1-3H3
InChIKeyQLOOUEHYRIAPKE-UHFFFAOYSA-N
MW191.32 g/mol
LogP3.84
Rot. Bonds5

About 3-(4,4-dimethylhexyl)pyridine

3-(4,4-dimethylhexyl)pyridine (PubChem CID 54117003) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 3-(4,4-dimethylhexyl)pyridine.

Molecular Properties

Compound Name3-(4,4-dimethylhexyl)pyridine
PubChem CID54117003
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name3-(4,4-dimethylhexyl)pyridine
SMILESCCC(C)(C)CCCc1cccnc1
InChIInChI=1S/C13H21N/c1-4-13(2,3)9-5-7-12-8-6-10-14-11-12/h6,8,10-11H,4-5,7,9H2,1-3H3
InChIKeyQLOOUEHYRIAPKE-UHFFFAOYSA-N
XLogP3.84
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-(4,4-dimethylhexyl)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

N,N-diethyl-3-pyridin-3-ylpropan-1-amine
CID 121009449
ethane;4-pyridin-3-ylbutan-1-ol
CID 177219832
3-ethylpyridine
CID 10823
3-(5-methylhexyl)pyridine
CID 54316004
N'-tert-butyl-N-(3-pyridin-3-ylpropyl)propane-1,3-diamine
CID 113410445
8-pyridin-3-yloctan-1-ol
CID 11830623
(2S)-5-pyridin-3-ylpentan-2-ol
CID 10899042
2-(4,4-dimethylhexyl)pyridine
CID 57111041
3-(14-methylpentadecyl)pyridine
CID 19697272
N-methyl-14-pyridin-3-yltetradecan-1-amine
CID 11001217
3-(4-bromoheptyl)pyridine
CID 104737066
2-methyl-N-propyl-N-(2-pyridin-3-ylethyl)propan-2-amine
CID 59134912

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethylhexyl)pyridine?
The IUPAC name of 3-(4,4-dimethylhexyl)pyridine (CID 54117003) is 3-(4,4-dimethylhexyl)pyridine.
What is the SMILES notation for 3-(4,4-dimethylhexyl)pyridine?
The canonical SMILES for 3-(4,4-dimethylhexyl)pyridine is CCC(C)(C)CCCc1cccnc1.
What is the InChIKey of 3-(4,4-dimethylhexyl)pyridine?
The InChIKey is QLOOUEHYRIAPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N/c1-4-13(2,3)9-5-7-12-8-6-10-14-11-12/h6,8,10-11H,4-5,7,9H2,1-3H3.
What are the key properties of 3-(4,4-dimethylhexyl)pyridine?
3-(4,4-dimethylhexyl)pyridine has a molecular weight of 191.32 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylhexyl)pyridine is sourced from PubChem (CID 54117003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).