5-(4,4-dimethylpentan-2-yl)-2-[4-(1-ethoxyethyl)phenyl]pyridine

C22H31NO — CID 171083718

IUPAC5-(4,4-dimethylpentan-2-yl)-2-[4-(1-ethoxyethyl)phenyl]pyridine
SMILESCCOC(C)c1ccc(-c2ccc(C(C)CC(C)(C)C)cn2)cc1
InChIInChI=1S/C22H31NO/c1-7-24-17(3)18-8-10-19(11-9-18)21-13-12-20(15-23-21)16(2)14-22(4,5)6/h8-13,15-17H,7,14H2,1-6H3
InChIKeyUXAUZAFQAREYAB-UHFFFAOYSA-N
MW325.50 g/mol
LogP6.39
Rot. Bonds6

About 5-(4,4-dimethylpentan-2-yl)-2-[4-(1-ethoxyethyl)phenyl]pyridine

5-(4,4-dimethylpentan-2-yl)-2-[4-(1-ethoxyethyl)phenyl]pyridine (PubChem CID 171083718) has the molecular formula C22H31NO and a molecular weight of 325.50 g/mol. Its IUPAC name is 5-(4,4-dimethylpentan-2-yl)-2-[4-(1-ethoxyethyl)phenyl]pyridine.

Molecular Properties

Compound Name5-(4,4-dimethylpentan-2-yl)-2-[4-(1-ethoxyethyl)phenyl]pyridine
PubChem CID171083718
Molecular FormulaC22H31NO
Molecular Weight325.50 g/mol
Exact Mass325.24
IUPAC Name5-(4,4-dimethylpentan-2-yl)-2-[4-(1-ethoxyethyl)phenyl]pyridine
SMILESCCOC(C)c1ccc(-c2ccc(C(C)CC(C)(C)C)cn2)cc1
InChIInChI=1S/C22H31NO/c1-7-24-17(3)18-8-10-19(11-9-18)21-13-12-20(15-23-21)16(2)14-22(4,5)6/h8-13,15-17H,7,14H2,1-6H3
InChIKeyUXAUZAFQAREYAB-UHFFFAOYSA-N
XLogP6.39
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.50
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4,4-dimethylpentan-2-yl)-2-[4-(1-ethoxyethyl)phenyl]pyridine?
The IUPAC name of 5-(4,4-dimethylpentan-2-yl)-2-[4-(1-ethoxyethyl)phenyl]pyridine (CID 171083718) is 5-(4,4-dimethylpentan-2-yl)-2-[4-(1-ethoxyethyl)phenyl]pyridine.
What is the SMILES notation for 5-(4,4-dimethylpentan-2-yl)-2-[4-(1-ethoxyethyl)phenyl]pyridine?
The canonical SMILES for 5-(4,4-dimethylpentan-2-yl)-2-[4-(1-ethoxyethyl)phenyl]pyridine is CCOC(C)c1ccc(-c2ccc(C(C)CC(C)(C)C)cn2)cc1.
What is the InChIKey of 5-(4,4-dimethylpentan-2-yl)-2-[4-(1-ethoxyethyl)phenyl]pyridine?
The InChIKey is UXAUZAFQAREYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO/c1-7-24-17(3)18-8-10-19(11-9-18)21-13-12-20(15-23-21)16(2)14-22(4,5)6/h8-13,15-17H,7,14H2,1-6H3.
What are the key properties of 5-(4,4-dimethylpentan-2-yl)-2-[4-(1-ethoxyethyl)phenyl]pyridine?
5-(4,4-dimethylpentan-2-yl)-2-[4-(1-ethoxyethyl)phenyl]pyridine has a molecular weight of 325.50 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-dimethylpentan-2-yl)-2-[4-(1-ethoxyethyl)phenyl]pyridine is sourced from PubChem (CID 171083718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).