4-[(4-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-3,5-dimethylphenol

C22H29NO — CID 134338555

IUPAC4-[(4-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-3,5-dimethylphenol
SMILESCc1cc(O)cc(C)c1Cc1ccc2c(c1)C(C(C)(C)C)CCN2
InChIInChI=1S/C22H29NO/c1-14-10-17(24)11-15(2)18(14)12-16-6-7-21-19(13-16)20(8-9-23-21)22(3,4)5/h6-7,10-11,13,20,23-24H,8-9,12H2,1-5H3
InChIKeyMBTUTYHRGDLLIM-UHFFFAOYSA-N
MW323.48 g/mol
LogP5.55
Rot. Bonds2

About 4-[(4-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-3,5-dimethylphenol

4-[(4-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-3,5-dimethylphenol (PubChem CID 134338555) has the molecular formula C22H29NO and a molecular weight of 323.48 g/mol. Its IUPAC name is 4-[(4-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-3,5-dimethylphenol.

Molecular Properties

Compound Name4-[(4-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-3,5-dimethylphenol
PubChem CID134338555
Molecular FormulaC22H29NO
Molecular Weight323.48 g/mol
Exact Mass323.22
IUPAC Name4-[(4-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-3,5-dimethylphenol
SMILESCc1cc(O)cc(C)c1Cc1ccc2c(c1)C(C(C)(C)C)CCN2
InChIInChI=1S/C22H29NO/c1-14-10-17(24)11-15(2)18(14)12-16-6-7-21-19(13-16)20(8-9-23-21)22(3,4)5/h6-7,10-11,13,20,23-24H,8-9,12H2,1-5H3
InChIKeyMBTUTYHRGDLLIM-UHFFFAOYSA-N
XLogP5.55
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.48
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-3,5-dimethylphenol?
The IUPAC name of 4-[(4-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-3,5-dimethylphenol (CID 134338555) is 4-[(4-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-3,5-dimethylphenol.
What is the SMILES notation for 4-[(4-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-3,5-dimethylphenol?
The canonical SMILES for 4-[(4-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-3,5-dimethylphenol is Cc1cc(O)cc(C)c1Cc1ccc2c(c1)C(C(C)(C)C)CCN2.
What is the InChIKey of 4-[(4-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-3,5-dimethylphenol?
The InChIKey is MBTUTYHRGDLLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO/c1-14-10-17(24)11-15(2)18(14)12-16-6-7-21-19(13-16)20(8-9-23-21)22(3,4)5/h6-7,10-11,13,20,23-24H,8-9,12H2,1-5H3.
What are the key properties of 4-[(4-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-3,5-dimethylphenol?
4-[(4-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-3,5-dimethylphenol has a molecular weight of 323.48 g/mol, XLogP of 5.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-3,5-dimethylphenol is sourced from PubChem (CID 134338555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).