7-tert-butyl-8-methyl-8,8a-dihydroisoquinoline

C14H19N — CID 126540712

IUPAC7-tert-butyl-8-methyl-8,8a-dihydroisoquinoline
SMILESCC1C(C(C)(C)C)=CC=C2C=CN=CC21
InChIInChI=1S/C14H19N/c1-10-12-9-15-8-7-11(12)5-6-13(10)14(2,3)4/h5-10,12H,1-4H3
InChIKeyAFHBQMKVMFKBEH-UHFFFAOYSA-N
MW201.31 g/mol
LogP3.75
Rot. Bonds

About 7-tert-butyl-8-methyl-8,8a-dihydroisoquinoline

7-tert-butyl-8-methyl-8,8a-dihydroisoquinoline (PubChem CID 126540712) has the molecular formula C14H19N and a molecular weight of 201.31 g/mol. Its IUPAC name is 7-tert-butyl-8-methyl-8,8a-dihydroisoquinoline.

Molecular Properties

Compound Name7-tert-butyl-8-methyl-8,8a-dihydroisoquinoline
PubChem CID126540712
Molecular FormulaC14H19N
Molecular Weight201.31 g/mol
Exact Mass201.15
IUPAC Name7-tert-butyl-8-methyl-8,8a-dihydroisoquinoline
SMILESCC1C(C(C)(C)C)=CC=C2C=CN=CC21
InChIInChI=1S/C14H19N/c1-10-12-9-15-8-7-11(12)5-6-13(10)14(2,3)4/h5-10,12H,1-4H3
InChIKeyAFHBQMKVMFKBEH-UHFFFAOYSA-N
XLogP3.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-8-methyl-8,8a-dihydroisoquinoline?
The IUPAC name of 7-tert-butyl-8-methyl-8,8a-dihydroisoquinoline (CID 126540712) is 7-tert-butyl-8-methyl-8,8a-dihydroisoquinoline.
What is the SMILES notation for 7-tert-butyl-8-methyl-8,8a-dihydroisoquinoline?
The canonical SMILES for 7-tert-butyl-8-methyl-8,8a-dihydroisoquinoline is CC1C(C(C)(C)C)=CC=C2C=CN=CC21.
What is the InChIKey of 7-tert-butyl-8-methyl-8,8a-dihydroisoquinoline?
The InChIKey is AFHBQMKVMFKBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N/c1-10-12-9-15-8-7-11(12)5-6-13(10)14(2,3)4/h5-10,12H,1-4H3.
What are the key properties of 7-tert-butyl-8-methyl-8,8a-dihydroisoquinoline?
7-tert-butyl-8-methyl-8,8a-dihydroisoquinoline has a molecular weight of 201.31 g/mol, XLogP of 3.75, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-8-methyl-8,8a-dihydroisoquinoline is sourced from PubChem (CID 126540712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).