3,6-ditert-butyl-2-[(4-methoxyphenyl)methyl]pyridine

C21H29NO — CID 71819350

IUPAC3,6-ditert-butyl-2-[(4-methoxyphenyl)methyl]pyridine
SMILESCOc1ccc(Cc2nc(C(C)(C)C)ccc2C(C)(C)C)cc1
InChIInChI=1S/C21H29NO/c1-20(2,3)17-12-13-19(21(4,5)6)22-18(17)14-15-8-10-16(23-7)11-9-15/h8-13H,14H2,1-7H3
InChIKeyCNODKOMPBMRKNB-UHFFFAOYSA-N
MW311.47 g/mol
LogP5.28
Rot. Bonds3

About 3,6-ditert-butyl-2-[(4-methoxyphenyl)methyl]pyridine

3,6-ditert-butyl-2-[(4-methoxyphenyl)methyl]pyridine (PubChem CID 71819350) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is 3,6-ditert-butyl-2-[(4-methoxyphenyl)methyl]pyridine.

Molecular Properties

Compound Name3,6-ditert-butyl-2-[(4-methoxyphenyl)methyl]pyridine
PubChem CID71819350
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name3,6-ditert-butyl-2-[(4-methoxyphenyl)methyl]pyridine
SMILESCOc1ccc(Cc2nc(C(C)(C)C)ccc2C(C)(C)C)cc1
InChIInChI=1S/C21H29NO/c1-20(2,3)17-12-13-19(21(4,5)6)22-18(17)14-15-8-10-16(23-7)11-9-15/h8-13H,14H2,1-7H3
InChIKeyCNODKOMPBMRKNB-UHFFFAOYSA-N
XLogP5.28
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-tert-butyl-2-[(4-methoxyphenyl)methyl]-N-methylpyrimidin-4-amine
CID 62190921
tert-butyl-[4-[(4-methoxyphenyl)methyl]phenoxy]-dimethylsilane
CID 23553287
2,9-bis[(4-methoxyphenyl)methyl]-1,10-phenanthroline
CID 67372925
2-tert-butyl-5-[(4-methoxyphenyl)methyl]-1,3-thiazole
CID 59286698
4,5-bis[(4-methoxyphenyl)methyl]-1H-imidazole
CID 154346449
3,4-bis[(4-methoxyphenyl)methyl]-5-(2-methoxypropan-2-yl)-1-methylpyrazole
CID 175042275
(6-tert-butyl-3-methyl-2-pyridinyl)methanol
CID 157353161
1,5-ditert-butyl-2-[(4-methoxyphenyl)methylsulfanyl]-3-methylbenzene
CID 11958132
2,2-dimethylpropane;methane;1-methoxy-4-[(4-methoxyphenyl)methyl]benzene;1-methoxy-4-(4-methoxyphenyl)sulfonylbenzene;methylsulfonylmethane;propan-2-one
CID 159572893
4-tert-butyl-2-[(4-methoxyphenyl)methyl]phenol
CID 150183157
1-methoxy-4-[4-(4-methoxyphenyl)but-2-enyl]benzene
CID 54485845
ethane;1-methoxy-4-[[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]methyl]benzene
CID 91541647

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-2-[(4-methoxyphenyl)methyl]pyridine?
The IUPAC name of 3,6-ditert-butyl-2-[(4-methoxyphenyl)methyl]pyridine (CID 71819350) is 3,6-ditert-butyl-2-[(4-methoxyphenyl)methyl]pyridine.
What is the SMILES notation for 3,6-ditert-butyl-2-[(4-methoxyphenyl)methyl]pyridine?
The canonical SMILES for 3,6-ditert-butyl-2-[(4-methoxyphenyl)methyl]pyridine is COc1ccc(Cc2nc(C(C)(C)C)ccc2C(C)(C)C)cc1.
What is the InChIKey of 3,6-ditert-butyl-2-[(4-methoxyphenyl)methyl]pyridine?
The InChIKey is CNODKOMPBMRKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO/c1-20(2,3)17-12-13-19(21(4,5)6)22-18(17)14-15-8-10-16(23-7)11-9-15/h8-13H,14H2,1-7H3.
What are the key properties of 3,6-ditert-butyl-2-[(4-methoxyphenyl)methyl]pyridine?
3,6-ditert-butyl-2-[(4-methoxyphenyl)methyl]pyridine has a molecular weight of 311.47 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-2-[(4-methoxyphenyl)methyl]pyridine is sourced from PubChem (CID 71819350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).