3,4-ditert-butyl-1,2-dihydroisoquinoline

C17H25N — CID 155403912

IUPAC3,4-ditert-butyl-1,2-dihydroisoquinoline
SMILESCC(C)(C)C1=C(C(C)(C)C)c2ccccc2CN1
InChIInChI=1S/C17H25N/c1-16(2,3)14-13-10-8-7-9-12(13)11-18-15(14)17(4,5)6/h7-10,18H,11H2,1-6H3
InChIKeyZYVBMRYSYLGAJD-UHFFFAOYSA-N
MW243.39 g/mol
LogP4.59
Rot. Bonds

About 3,4-ditert-butyl-1,2-dihydroisoquinoline

3,4-ditert-butyl-1,2-dihydroisoquinoline (PubChem CID 155403912) has the molecular formula C17H25N and a molecular weight of 243.39 g/mol. Its IUPAC name is 3,4-ditert-butyl-1,2-dihydroisoquinoline.

Molecular Properties

Compound Name3,4-ditert-butyl-1,2-dihydroisoquinoline
PubChem CID155403912
Molecular FormulaC17H25N
Molecular Weight243.39 g/mol
Exact Mass243.20
IUPAC Name3,4-ditert-butyl-1,2-dihydroisoquinoline
SMILESCC(C)(C)C1=C(C(C)(C)C)c2ccccc2CN1
InChIInChI=1S/C17H25N/c1-16(2,3)14-13-10-8-7-9-12(13)11-18-15(14)17(4,5)6/h7-10,18H,11H2,1-6H3
InChIKeyZYVBMRYSYLGAJD-UHFFFAOYSA-N
XLogP4.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyl-1,2-dihydroisoquinoline?
The IUPAC name of 3,4-ditert-butyl-1,2-dihydroisoquinoline (CID 155403912) is 3,4-ditert-butyl-1,2-dihydroisoquinoline.
What is the SMILES notation for 3,4-ditert-butyl-1,2-dihydroisoquinoline?
The canonical SMILES for 3,4-ditert-butyl-1,2-dihydroisoquinoline is CC(C)(C)C1=C(C(C)(C)C)c2ccccc2CN1.
What is the InChIKey of 3,4-ditert-butyl-1,2-dihydroisoquinoline?
The InChIKey is ZYVBMRYSYLGAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N/c1-16(2,3)14-13-10-8-7-9-12(13)11-18-15(14)17(4,5)6/h7-10,18H,11H2,1-6H3.
What are the key properties of 3,4-ditert-butyl-1,2-dihydroisoquinoline?
3,4-ditert-butyl-1,2-dihydroisoquinoline has a molecular weight of 243.39 g/mol, XLogP of 4.59, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-1,2-dihydroisoquinoline is sourced from PubChem (CID 155403912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).