1-[5-tert-butyl-3-methyl-2-(2,5,5-trimethylhexan-2-yl)phenyl]pyrrolidine

C24H41N — CID 146228552

IUPAC1-[5-tert-butyl-3-methyl-2-(2,5,5-trimethylhexan-2-yl)phenyl]pyrrolidine
SMILESCc1cc(C(C)(C)C)cc(N2CCCC2)c1C(C)(C)CCC(C)(C)C
InChIInChI=1S/C24H41N/c1-18-16-19(23(5,6)7)17-20(25-14-10-11-15-25)21(18)24(8,9)13-12-22(2,3)4/h16-17H,10-15H2,1-9H3
InChIKeyKKIYENBQCJWLEY-UHFFFAOYSA-N
MW343.60 g/mol
LogP7.00
Rot. Bonds4

About 1-[5-tert-butyl-3-methyl-2-(2,5,5-trimethylhexan-2-yl)phenyl]pyrrolidine

1-[5-tert-butyl-3-methyl-2-(2,5,5-trimethylhexan-2-yl)phenyl]pyrrolidine (PubChem CID 146228552) has the molecular formula C24H41N and a molecular weight of 343.60 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-methyl-2-(2,5,5-trimethylhexan-2-yl)phenyl]pyrrolidine.

Molecular Properties

Compound Name1-[5-tert-butyl-3-methyl-2-(2,5,5-trimethylhexan-2-yl)phenyl]pyrrolidine
PubChem CID146228552
Molecular FormulaC24H41N
Molecular Weight343.60 g/mol
Exact Mass343.32
IUPAC Name1-[5-tert-butyl-3-methyl-2-(2,5,5-trimethylhexan-2-yl)phenyl]pyrrolidine
SMILESCc1cc(C(C)(C)C)cc(N2CCCC2)c1C(C)(C)CCC(C)(C)C
InChIInChI=1S/C24H41N/c1-18-16-19(23(5,6)7)17-20(25-14-10-11-15-25)21(18)24(8,9)13-12-22(2,3)4/h16-17H,10-15H2,1-9H3
InChIKeyKKIYENBQCJWLEY-UHFFFAOYSA-N
XLogP7.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.60
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-methyl-2-(2,5,5-trimethylhexan-2-yl)phenyl]pyrrolidine?
The IUPAC name of 1-[5-tert-butyl-3-methyl-2-(2,5,5-trimethylhexan-2-yl)phenyl]pyrrolidine (CID 146228552) is 1-[5-tert-butyl-3-methyl-2-(2,5,5-trimethylhexan-2-yl)phenyl]pyrrolidine.
What is the SMILES notation for 1-[5-tert-butyl-3-methyl-2-(2,5,5-trimethylhexan-2-yl)phenyl]pyrrolidine?
The canonical SMILES for 1-[5-tert-butyl-3-methyl-2-(2,5,5-trimethylhexan-2-yl)phenyl]pyrrolidine is Cc1cc(C(C)(C)C)cc(N2CCCC2)c1C(C)(C)CCC(C)(C)C.
What is the InChIKey of 1-[5-tert-butyl-3-methyl-2-(2,5,5-trimethylhexan-2-yl)phenyl]pyrrolidine?
The InChIKey is KKIYENBQCJWLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N/c1-18-16-19(23(5,6)7)17-20(25-14-10-11-15-25)21(18)24(8,9)13-12-22(2,3)4/h16-17H,10-15H2,1-9H3.
What are the key properties of 1-[5-tert-butyl-3-methyl-2-(2,5,5-trimethylhexan-2-yl)phenyl]pyrrolidine?
1-[5-tert-butyl-3-methyl-2-(2,5,5-trimethylhexan-2-yl)phenyl]pyrrolidine has a molecular weight of 343.60 g/mol, XLogP of 7.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-methyl-2-(2,5,5-trimethylhexan-2-yl)phenyl]pyrrolidine is sourced from PubChem (CID 146228552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).