2-[1-(4-ethoxyphenyl)ethyl]-5-hexylpyridine

C21H29NO — CID 19858713

IUPAC2-[1-(4-ethoxyphenyl)ethyl]-5-hexylpyridine
SMILESCCCCCCc1ccc(C(C)c2ccc(OCC)cc2)nc1
InChIInChI=1S/C21H29NO/c1-4-6-7-8-9-18-10-15-21(22-16-18)17(3)19-11-13-20(14-12-19)23-5-2/h10-17H,4-9H2,1-3H3
InChIKeyZIBCUUMVNRRCLE-UHFFFAOYSA-N
MW311.47 g/mol
LogP5.75
Rot. Bonds9

About 2-[1-(4-ethoxyphenyl)ethyl]-5-hexylpyridine

2-[1-(4-ethoxyphenyl)ethyl]-5-hexylpyridine (PubChem CID 19858713) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is 2-[1-(4-ethoxyphenyl)ethyl]-5-hexylpyridine.

Molecular Properties

Compound Name2-[1-(4-ethoxyphenyl)ethyl]-5-hexylpyridine
PubChem CID19858713
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name2-[1-(4-ethoxyphenyl)ethyl]-5-hexylpyridine
SMILESCCCCCCc1ccc(C(C)c2ccc(OCC)cc2)nc1
InChIInChI=1S/C21H29NO/c1-4-6-7-8-9-18-10-15-21(22-16-18)17(3)19-11-13-20(14-12-19)23-5-2/h10-17H,4-9H2,1-3H3
InChIKeyZIBCUUMVNRRCLE-UHFFFAOYSA-N
XLogP5.75
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-heptoxyphenyl)ethyl]-5-octylpyridine
CID 19859021
2-[1-(4-heptoxyphenyl)ethyl]-5-heptylpyridine
CID 19858643
2-[1-(4-octoxyphenyl)ethyl]-5-pentylpyridine
CID 19859018
5-butyl-2-[1-(4-octoxyphenyl)ethyl]pyridine
CID 19859623
5-heptyl-2-[1-[4-(4-octoxyphenyl)phenyl]ethyl]pyridine
CID 19859422
2-[1-(4-methoxyphenyl)ethyl]-5-pentylpyridine
CID 19858872
5-heptyl-2-[1-[4-(4-propoxyphenyl)phenyl]ethyl]pyridine
CID 19859414
2-[1-[4-(4-pentoxyphenyl)phenyl]ethyl]-5-pentylpyridine
CID 19859124
2-[1-(4-pentoxyphenyl)ethyl]-5-propylpyridine
CID 19859674
5-butyl-2-[1-(4-methoxyphenyl)ethyl]pyridine
CID 19858973
2-[1-[4-(4-heptoxyphenyl)phenyl]ethyl]-5-propylpyridine
CID 19858906
2-[1-(4-butoxyphenyl)ethyl]-5-ethylpyridine
CID 19858932

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-ethoxyphenyl)ethyl]-5-hexylpyridine?
The IUPAC name of 2-[1-(4-ethoxyphenyl)ethyl]-5-hexylpyridine (CID 19858713) is 2-[1-(4-ethoxyphenyl)ethyl]-5-hexylpyridine.
What is the SMILES notation for 2-[1-(4-ethoxyphenyl)ethyl]-5-hexylpyridine?
The canonical SMILES for 2-[1-(4-ethoxyphenyl)ethyl]-5-hexylpyridine is CCCCCCc1ccc(C(C)c2ccc(OCC)cc2)nc1.
What is the InChIKey of 2-[1-(4-ethoxyphenyl)ethyl]-5-hexylpyridine?
The InChIKey is ZIBCUUMVNRRCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO/c1-4-6-7-8-9-18-10-15-21(22-16-18)17(3)19-11-13-20(14-12-19)23-5-2/h10-17H,4-9H2,1-3H3.
What are the key properties of 2-[1-(4-ethoxyphenyl)ethyl]-5-hexylpyridine?
2-[1-(4-ethoxyphenyl)ethyl]-5-hexylpyridine has a molecular weight of 311.47 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-ethoxyphenyl)ethyl]-5-hexylpyridine is sourced from PubChem (CID 19858713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).