5-butoxy-2-[4-(2-methylbutoxy)phenyl]pyridine

C20H27NO2 — CID 23180662

IUPAC5-butoxy-2-[4-(2-methylbutoxy)phenyl]pyridine
SMILESCCCCOc1ccc(-c2ccc(OCC(C)CC)cc2)nc1
InChIInChI=1S/C20H27NO2/c1-4-6-13-22-19-11-12-20(21-14-19)17-7-9-18(10-8-17)23-15-16(3)5-2/h7-12,14,16H,4-6,13,15H2,1-3H3
InChIKeyRLHTWPGCBXPDHW-UHFFFAOYSA-N
MW313.44 g/mol
LogP5.35
Rot. Bonds9

About 5-butoxy-2-[4-(2-methylbutoxy)phenyl]pyridine

5-butoxy-2-[4-(2-methylbutoxy)phenyl]pyridine (PubChem CID 23180662) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 5-butoxy-2-[4-(2-methylbutoxy)phenyl]pyridine.

Molecular Properties

Compound Name5-butoxy-2-[4-(2-methylbutoxy)phenyl]pyridine
PubChem CID23180662
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name5-butoxy-2-[4-(2-methylbutoxy)phenyl]pyridine
SMILESCCCCOc1ccc(-c2ccc(OCC(C)CC)cc2)nc1
InChIInChI=1S/C20H27NO2/c1-4-6-13-22-19-11-12-20(21-14-19)17-7-9-18(10-8-17)23-15-16(3)5-2/h7-12,14,16H,4-6,13,15H2,1-3H3
InChIKeyRLHTWPGCBXPDHW-UHFFFAOYSA-N
XLogP5.35
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.44
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-methylbutoxy)phenyl]-5-octoxypyridine
CID 23181046
5-heptyl-2-[4-(2-methylbutoxy)phenyl]pyridine
CID 67813109
2-(4-decoxyphenyl)-5-(2-fluoropropoxy)pyridine
CID 139772111
5-(2-fluoropropoxy)-2-(4-octoxyphenyl)pyridine
CID 139772024
5-decyl-2-[4-(4-methylhexoxy)phenyl]pyridine
CID 14401544
5-(2-fluoro-4-methylpentoxy)-2-(4-heptoxyphenyl)pyridine
CID 139772028
[4-(5-nonoxy-2-pyridinyl)phenyl] 2-methylbutanoate
CID 23181020
[4-(5-heptoxy-2-pyridinyl)phenyl] 2-methylbutanoate
CID 23180915
2-[4-(5-methylheptoxy)phenyl]-5-octylpyridine
CID 14401540
[4-(5-nonoxy-2-pyridinyl)phenyl] 6-methyloctanoate
CID 23181048
5-(2-fluorooctoxy)-2-(4-nonoxyphenyl)pyridine
CID 139772041
3-(4-dodecoxyphenyl)-6-(2-methylbutoxy)pyridazine;3-(2-methylbutoxy)-6-(4-undecoxyphenyl)pyridazine
CID 70427294

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2-[4-(2-methylbutoxy)phenyl]pyridine?
The IUPAC name of 5-butoxy-2-[4-(2-methylbutoxy)phenyl]pyridine (CID 23180662) is 5-butoxy-2-[4-(2-methylbutoxy)phenyl]pyridine.
What is the SMILES notation for 5-butoxy-2-[4-(2-methylbutoxy)phenyl]pyridine?
The canonical SMILES for 5-butoxy-2-[4-(2-methylbutoxy)phenyl]pyridine is CCCCOc1ccc(-c2ccc(OCC(C)CC)cc2)nc1.
What is the InChIKey of 5-butoxy-2-[4-(2-methylbutoxy)phenyl]pyridine?
The InChIKey is RLHTWPGCBXPDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-4-6-13-22-19-11-12-20(21-14-19)17-7-9-18(10-8-17)23-15-16(3)5-2/h7-12,14,16H,4-6,13,15H2,1-3H3.
What are the key properties of 5-butoxy-2-[4-(2-methylbutoxy)phenyl]pyridine?
5-butoxy-2-[4-(2-methylbutoxy)phenyl]pyridine has a molecular weight of 313.44 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-2-[4-(2-methylbutoxy)phenyl]pyridine is sourced from PubChem (CID 23180662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).