2-[1-(4-pentoxyphenyl)ethyl]-5-propylpyridine

C21H29NO — CID 19859674

IUPAC2-[1-(4-pentoxyphenyl)ethyl]-5-propylpyridine
SMILESCCCCCOc1ccc(C(C)c2ccc(CCC)cn2)cc1
InChIInChI=1S/C21H29NO/c1-4-6-7-15-23-20-12-10-19(11-13-20)17(3)21-14-9-18(8-5-2)16-22-21/h9-14,16-17H,4-8,15H2,1-3H3
InChIKeyTZLQWKUJLNAGCK-UHFFFAOYSA-N
MW311.47 g/mol
LogP5.75
Rot. Bonds9

About 2-[1-(4-pentoxyphenyl)ethyl]-5-propylpyridine

2-[1-(4-pentoxyphenyl)ethyl]-5-propylpyridine (PubChem CID 19859674) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is 2-[1-(4-pentoxyphenyl)ethyl]-5-propylpyridine.

Molecular Properties

Compound Name2-[1-(4-pentoxyphenyl)ethyl]-5-propylpyridine
PubChem CID19859674
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name2-[1-(4-pentoxyphenyl)ethyl]-5-propylpyridine
SMILESCCCCCOc1ccc(C(C)c2ccc(CCC)cn2)cc1
InChIInChI=1S/C21H29NO/c1-4-6-7-15-23-20-12-10-19(11-13-20)17(3)21-14-9-18(8-5-2)16-22-21/h9-14,16-17H,4-8,15H2,1-3H3
InChIKeyTZLQWKUJLNAGCK-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-(4-heptoxyphenyl)phenyl]ethyl]-5-propylpyridine
CID 19858906
2-[1-(4-heptoxyphenyl)ethyl]-5-octylpyridine
CID 19859021
2-[1-(4-heptoxyphenyl)ethyl]-5-heptylpyridine
CID 19858643
5-butyl-2-[1-(4-octoxyphenyl)ethyl]pyridine
CID 19859623
2-[1-(4-octoxyphenyl)ethyl]-5-pentylpyridine
CID 19859018
2-[1-[4-(4-pentoxyphenyl)phenyl]ethyl]-5-pentylpyridine
CID 19859124
5-heptyl-2-[1-[4-(4-octoxyphenyl)phenyl]ethyl]pyridine
CID 19859422
2-[1-(4-butoxyphenyl)ethyl]-5-ethylpyridine
CID 19858932
5-heptyl-2-[1-[4-(4-propoxyphenyl)phenyl]ethyl]pyridine
CID 19859414
2-[1-(4-ethoxyphenyl)ethyl]-5-hexylpyridine
CID 19858713
2-[1-(4-methoxyphenyl)ethyl]-5-pentylpyridine
CID 19858872
5-butyl-2-[1-(4-methoxyphenyl)ethyl]pyridine
CID 19858973

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-pentoxyphenyl)ethyl]-5-propylpyridine?
The IUPAC name of 2-[1-(4-pentoxyphenyl)ethyl]-5-propylpyridine (CID 19859674) is 2-[1-(4-pentoxyphenyl)ethyl]-5-propylpyridine.
What is the SMILES notation for 2-[1-(4-pentoxyphenyl)ethyl]-5-propylpyridine?
The canonical SMILES for 2-[1-(4-pentoxyphenyl)ethyl]-5-propylpyridine is CCCCCOc1ccc(C(C)c2ccc(CCC)cn2)cc1.
What is the InChIKey of 2-[1-(4-pentoxyphenyl)ethyl]-5-propylpyridine?
The InChIKey is TZLQWKUJLNAGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO/c1-4-6-7-15-23-20-12-10-19(11-13-20)17(3)21-14-9-18(8-5-2)16-22-21/h9-14,16-17H,4-8,15H2,1-3H3.
What are the key properties of 2-[1-(4-pentoxyphenyl)ethyl]-5-propylpyridine?
2-[1-(4-pentoxyphenyl)ethyl]-5-propylpyridine 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-pentoxyphenyl)ethyl]-5-propylpyridine is sourced from PubChem (CID 19859674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).