6-benzyl-4-tert-butyl-8-(2-phenylethyl)-1,2,3,4-tetrahydroquinoline

C28H33N — CID 134338559

IUPAC6-benzyl-4-tert-butyl-8-(2-phenylethyl)-1,2,3,4-tetrahydroquinoline
SMILESCC(C)(C)C1CCNc2c(CCc3ccccc3)cc(Cc3ccccc3)cc21
InChIInChI=1S/C28H33N/c1-28(2,3)26-16-17-29-27-24(15-14-21-10-6-4-7-11-21)19-23(20-25(26)27)18-22-12-8-5-9-13-22/h4-13,19-20,26,29H,14-18H2,1-3H3
InChIKeyMZMJLKLUIZOKHS-UHFFFAOYSA-N
MW383.58 g/mol
LogP7.01
Rot. Bonds5

About 6-benzyl-4-tert-butyl-8-(2-phenylethyl)-1,2,3,4-tetrahydroquinoline

6-benzyl-4-tert-butyl-8-(2-phenylethyl)-1,2,3,4-tetrahydroquinoline (PubChem CID 134338559) has the molecular formula C28H33N and a molecular weight of 383.58 g/mol. Its IUPAC name is 6-benzyl-4-tert-butyl-8-(2-phenylethyl)-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name6-benzyl-4-tert-butyl-8-(2-phenylethyl)-1,2,3,4-tetrahydroquinoline
PubChem CID134338559
Molecular FormulaC28H33N
Molecular Weight383.58 g/mol
Exact Mass383.26
IUPAC Name6-benzyl-4-tert-butyl-8-(2-phenylethyl)-1,2,3,4-tetrahydroquinoline
SMILESCC(C)(C)C1CCNc2c(CCc3ccccc3)cc(Cc3ccccc3)cc21
InChIInChI=1S/C28H33N/c1-28(2,3)26-16-17-29-27-24(15-14-21-10-6-4-7-11-21)19-23(20-25(26)27)18-22-12-8-5-9-13-22/h4-13,19-20,26,29H,14-18H2,1-3H3
InChIKeyMZMJLKLUIZOKHS-UHFFFAOYSA-N
XLogP7.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.58
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-4-tert-butyl-8-(2-phenylethyl)-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 6-benzyl-4-tert-butyl-8-(2-phenylethyl)-1,2,3,4-tetrahydroquinoline (CID 134338559) is 6-benzyl-4-tert-butyl-8-(2-phenylethyl)-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 6-benzyl-4-tert-butyl-8-(2-phenylethyl)-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 6-benzyl-4-tert-butyl-8-(2-phenylethyl)-1,2,3,4-tetrahydroquinoline is CC(C)(C)C1CCNc2c(CCc3ccccc3)cc(Cc3ccccc3)cc21.
What is the InChIKey of 6-benzyl-4-tert-butyl-8-(2-phenylethyl)-1,2,3,4-tetrahydroquinoline?
The InChIKey is MZMJLKLUIZOKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N/c1-28(2,3)26-16-17-29-27-24(15-14-21-10-6-4-7-11-21)19-23(20-25(26)27)18-22-12-8-5-9-13-22/h4-13,19-20,26,29H,14-18H2,1-3H3.
What are the key properties of 6-benzyl-4-tert-butyl-8-(2-phenylethyl)-1,2,3,4-tetrahydroquinoline?
6-benzyl-4-tert-butyl-8-(2-phenylethyl)-1,2,3,4-tetrahydroquinoline has a molecular weight of 383.58 g/mol, XLogP of 7.01, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-4-tert-butyl-8-(2-phenylethyl)-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 134338559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).