4-tert-butyl-5-methyl-2-[3-methyl-3-(3-methyl-4-pyridinyl)butyl]pyridine

C21H30N2 — CID 167226611

IUPAC4-tert-butyl-5-methyl-2-[3-methyl-3-(3-methyl-4-pyridinyl)butyl]pyridine
SMILESCc1cnc(CCC(C)(C)c2ccncc2C)cc1C(C)(C)C
InChIInChI=1S/C21H30N2/c1-15-13-22-11-9-18(15)21(6,7)10-8-17-12-19(20(3,4)5)16(2)14-23-17/h9,11-14H,8,10H2,1-7H3
InChIKeyAESUXELUPIRLGC-UHFFFAOYSA-N
MW310.49 g/mol
LogP5.30
Rot. Bonds4

About 4-tert-butyl-5-methyl-2-[3-methyl-3-(3-methyl-4-pyridinyl)butyl]pyridine

4-tert-butyl-5-methyl-2-[3-methyl-3-(3-methyl-4-pyridinyl)butyl]pyridine (PubChem CID 167226611) has the molecular formula C21H30N2 and a molecular weight of 310.49 g/mol. Its IUPAC name is 4-tert-butyl-5-methyl-2-[3-methyl-3-(3-methyl-4-pyridinyl)butyl]pyridine.

Molecular Properties

Compound Name4-tert-butyl-5-methyl-2-[3-methyl-3-(3-methyl-4-pyridinyl)butyl]pyridine
PubChem CID167226611
Molecular FormulaC21H30N2
Molecular Weight310.49 g/mol
Exact Mass310.24
IUPAC Name4-tert-butyl-5-methyl-2-[3-methyl-3-(3-methyl-4-pyridinyl)butyl]pyridine
SMILESCc1cnc(CCC(C)(C)c2ccncc2C)cc1C(C)(C)C
InChIInChI=1S/C21H30N2/c1-15-13-22-11-9-18(15)21(6,7)10-8-17-12-19(20(3,4)5)16(2)14-23-17/h9,11-14H,8,10H2,1-7H3
InChIKeyAESUXELUPIRLGC-UHFFFAOYSA-N
XLogP5.30
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.49
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-methyl-2-[3-methyl-3-(3-methyl-4-pyridinyl)butyl]pyridine?
The IUPAC name of 4-tert-butyl-5-methyl-2-[3-methyl-3-(3-methyl-4-pyridinyl)butyl]pyridine (CID 167226611) is 4-tert-butyl-5-methyl-2-[3-methyl-3-(3-methyl-4-pyridinyl)butyl]pyridine.
What is the SMILES notation for 4-tert-butyl-5-methyl-2-[3-methyl-3-(3-methyl-4-pyridinyl)butyl]pyridine?
The canonical SMILES for 4-tert-butyl-5-methyl-2-[3-methyl-3-(3-methyl-4-pyridinyl)butyl]pyridine is Cc1cnc(CCC(C)(C)c2ccncc2C)cc1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-5-methyl-2-[3-methyl-3-(3-methyl-4-pyridinyl)butyl]pyridine?
The InChIKey is AESUXELUPIRLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2/c1-15-13-22-11-9-18(15)21(6,7)10-8-17-12-19(20(3,4)5)16(2)14-23-17/h9,11-14H,8,10H2,1-7H3.
What are the key properties of 4-tert-butyl-5-methyl-2-[3-methyl-3-(3-methyl-4-pyridinyl)butyl]pyridine?
4-tert-butyl-5-methyl-2-[3-methyl-3-(3-methyl-4-pyridinyl)butyl]pyridine has a molecular weight of 310.49 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-methyl-2-[3-methyl-3-(3-methyl-4-pyridinyl)butyl]pyridine is sourced from PubChem (CID 167226611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).