4-methyl-2-(3-methyl-2-octoxyphenyl)pyridine

C21H29NO — CID 158540185

IUPAC4-methyl-2-(3-methyl-2-octoxyphenyl)pyridine
SMILESCCCCCCCCOc1c(C)cccc1-c1cc(C)ccn1
InChIInChI=1S/C21H29NO/c1-4-5-6-7-8-9-15-23-21-18(3)11-10-12-19(21)20-16-17(2)13-14-22-20/h10-14,16H,4-9,15H2,1-3H3
InChIKeyPMHQUVDYUZPDNY-UHFFFAOYSA-N
MW311.47 g/mol
LogP6.10
Rot. Bonds9

About 4-methyl-2-(3-methyl-2-octoxyphenyl)pyridine

4-methyl-2-(3-methyl-2-octoxyphenyl)pyridine (PubChem CID 158540185) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is 4-methyl-2-(3-methyl-2-octoxyphenyl)pyridine.

Molecular Properties

Compound Name4-methyl-2-(3-methyl-2-octoxyphenyl)pyridine
PubChem CID158540185
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name4-methyl-2-(3-methyl-2-octoxyphenyl)pyridine
SMILESCCCCCCCCOc1c(C)cccc1-c1cc(C)ccn1
InChIInChI=1S/C21H29NO/c1-4-5-6-7-8-9-15-23-21-18(3)11-10-12-19(21)20-16-17(2)13-14-22-20/h10-14,16H,4-9,15H2,1-3H3
InChIKeyPMHQUVDYUZPDNY-UHFFFAOYSA-N
XLogP6.10
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 ≤ 56.10
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

4-methyl-2-(2-octoxyphenyl)pyridine
CID 158540184
2-decoxy-1,3-dimethylbenzene
CID 83057478
4-methyl-2-naphthalen-1-ylpyridine
CID 13433020
1-ethenyl-3-methyl-2-octoxybenzene
CID 174464142
1-(bromomethyl)-3-methyl-2-octoxybenzene
CID 112614072
(2-decoxy-3-methylphenyl)methanol
CID 115956202
(2-decoxy-3-methylphenyl)methanamine
CID 115951875
1-(bromomethyl)-2-hexoxy-3-methylbenzene
CID 112614137
2,6-dimethylphenol;2-hexoxy-1,3-dimethylbenzene;1-iodohexane
CID 161403557
1-methyl-3-pentadecoxybenzene
CID 154641822
9,10-diheptoxy-2,6-dimethylanthracene
CID 123170872
1-hexadecoxy-3-methylbenzene
CID 154641790

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3-methyl-2-octoxyphenyl)pyridine?
The IUPAC name of 4-methyl-2-(3-methyl-2-octoxyphenyl)pyridine (CID 158540185) is 4-methyl-2-(3-methyl-2-octoxyphenyl)pyridine.
What is the SMILES notation for 4-methyl-2-(3-methyl-2-octoxyphenyl)pyridine?
The canonical SMILES for 4-methyl-2-(3-methyl-2-octoxyphenyl)pyridine is CCCCCCCCOc1c(C)cccc1-c1cc(C)ccn1.
What is the InChIKey of 4-methyl-2-(3-methyl-2-octoxyphenyl)pyridine?
The InChIKey is PMHQUVDYUZPDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO/c1-4-5-6-7-8-9-15-23-21-18(3)11-10-12-19(21)20-16-17(2)13-14-22-20/h10-14,16H,4-9,15H2,1-3H3.
What are the key properties of 4-methyl-2-(3-methyl-2-octoxyphenyl)pyridine?
4-methyl-2-(3-methyl-2-octoxyphenyl)pyridine has a molecular weight of 311.47 g/mol, XLogP of 6.10, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-methyl-2-octoxyphenyl)pyridine is sourced from PubChem (CID 158540185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).