6-tert-butyl-4-methylisoquinoline

C14H17N — CID 59563711

IUPAC6-tert-butyl-4-methylisoquinoline
SMILESCc1cncc2ccc(C(C)(C)C)cc12
InChIInChI=1S/C14H17N/c1-10-8-15-9-11-5-6-12(7-13(10)11)14(2,3)4/h5-9H,1-4H3
InChIKeyBMSFAHPKMYHODP-UHFFFAOYSA-N
MW199.30 g/mol
LogP3.84
Rot. Bonds

About 6-tert-butyl-4-methylisoquinoline

6-tert-butyl-4-methylisoquinoline (PubChem CID 59563711) has the molecular formula C14H17N and a molecular weight of 199.30 g/mol. Its IUPAC name is 6-tert-butyl-4-methylisoquinoline.

Molecular Properties

Compound Name6-tert-butyl-4-methylisoquinoline
PubChem CID59563711
Molecular FormulaC14H17N
Molecular Weight199.30 g/mol
Exact Mass199.14
IUPAC Name6-tert-butyl-4-methylisoquinoline
SMILESCc1cncc2ccc(C(C)(C)C)cc12
InChIInChI=1S/C14H17N/c1-10-8-15-9-11-5-6-12(7-13(10)11)14(2,3)4/h5-9H,1-4H3
InChIKeyBMSFAHPKMYHODP-UHFFFAOYSA-N
XLogP3.84
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-methylisoquinoline?
The IUPAC name of 6-tert-butyl-4-methylisoquinoline (CID 59563711) is 6-tert-butyl-4-methylisoquinoline.
What is the SMILES notation for 6-tert-butyl-4-methylisoquinoline?
The canonical SMILES for 6-tert-butyl-4-methylisoquinoline is Cc1cncc2ccc(C(C)(C)C)cc12.
What is the InChIKey of 6-tert-butyl-4-methylisoquinoline?
The InChIKey is BMSFAHPKMYHODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N/c1-10-8-15-9-11-5-6-12(7-13(10)11)14(2,3)4/h5-9H,1-4H3.
What are the key properties of 6-tert-butyl-4-methylisoquinoline?
6-tert-butyl-4-methylisoquinoline has a molecular weight of 199.30 g/mol, XLogP of 3.84, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-methylisoquinoline is sourced from PubChem (CID 59563711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).