3-tert-butyl-6-chloro-1-methylisoquinoline

C14H16ClN — CID 59286602

IUPAC3-tert-butyl-6-chloro-1-methylisoquinoline
SMILESCc1nc(C(C)(C)C)cc2cc(Cl)ccc12
InChIInChI=1S/C14H16ClN/c1-9-12-6-5-11(15)7-10(12)8-13(16-9)14(2,3)4/h5-8H,1-4H3
InChIKeyFXWPLPZFPSQKNW-UHFFFAOYSA-N
MW233.74 g/mol
LogP4.49
Rot. Bonds

About 3-tert-butyl-6-chloro-1-methylisoquinoline

3-tert-butyl-6-chloro-1-methylisoquinoline (PubChem CID 59286602) has the molecular formula C14H16ClN and a molecular weight of 233.74 g/mol. Its IUPAC name is 3-tert-butyl-6-chloro-1-methylisoquinoline.

Molecular Properties

Compound Name3-tert-butyl-6-chloro-1-methylisoquinoline
PubChem CID59286602
Molecular FormulaC14H16ClN
Molecular Weight233.74 g/mol
Exact Mass233.10
IUPAC Name3-tert-butyl-6-chloro-1-methylisoquinoline
SMILESCc1nc(C(C)(C)C)cc2cc(Cl)ccc12
InChIInChI=1S/C14H16ClN/c1-9-12-6-5-11(15)7-10(12)8-13(16-9)14(2,3)4/h5-8H,1-4H3
InChIKeyFXWPLPZFPSQKNW-UHFFFAOYSA-N
XLogP4.49
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.74
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-chloro-1-methylisoquinoline?
The IUPAC name of 3-tert-butyl-6-chloro-1-methylisoquinoline (CID 59286602) is 3-tert-butyl-6-chloro-1-methylisoquinoline.
What is the SMILES notation for 3-tert-butyl-6-chloro-1-methylisoquinoline?
The canonical SMILES for 3-tert-butyl-6-chloro-1-methylisoquinoline is Cc1nc(C(C)(C)C)cc2cc(Cl)ccc12.
What is the InChIKey of 3-tert-butyl-6-chloro-1-methylisoquinoline?
The InChIKey is FXWPLPZFPSQKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN/c1-9-12-6-5-11(15)7-10(12)8-13(16-9)14(2,3)4/h5-8H,1-4H3.
What are the key properties of 3-tert-butyl-6-chloro-1-methylisoquinoline?
3-tert-butyl-6-chloro-1-methylisoquinoline has a molecular weight of 233.74 g/mol, XLogP of 4.49, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-chloro-1-methylisoquinoline is sourced from PubChem (CID 59286602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).