3-(3-methylbutan-2-yl)isoquinoline

C14H17N — CID 176748881

IUPAC3-(3-methylbutan-2-yl)isoquinoline
SMILESCC(C)C(C)c1cc2ccccc2cn1
InChIInChI=1S/C14H17N/c1-10(2)11(3)14-8-12-6-4-5-7-13(12)9-15-14/h4-11H,1-3H3
InChIKeyXELPUZIHVANBJD-UHFFFAOYSA-N
MW199.30 g/mol
LogP3.99
Rot. Bonds2

About 3-(3-methylbutan-2-yl)isoquinoline

3-(3-methylbutan-2-yl)isoquinoline (PubChem CID 176748881) has the molecular formula C14H17N and a molecular weight of 199.30 g/mol. Its IUPAC name is 3-(3-methylbutan-2-yl)isoquinoline.

Molecular Properties

Compound Name3-(3-methylbutan-2-yl)isoquinoline
PubChem CID176748881
Molecular FormulaC14H17N
Molecular Weight199.30 g/mol
Exact Mass199.14
IUPAC Name3-(3-methylbutan-2-yl)isoquinoline
SMILESCC(C)C(C)c1cc2ccccc2cn1
InChIInChI=1S/C14H17N/c1-10(2)11(3)14-8-12-6-4-5-7-13(12)9-15-14/h4-11H,1-3H3
InChIKeyXELPUZIHVANBJD-UHFFFAOYSA-N
XLogP3.99
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutan-2-yl)isoquinoline?
The IUPAC name of 3-(3-methylbutan-2-yl)isoquinoline (CID 176748881) is 3-(3-methylbutan-2-yl)isoquinoline.
What is the SMILES notation for 3-(3-methylbutan-2-yl)isoquinoline?
The canonical SMILES for 3-(3-methylbutan-2-yl)isoquinoline is CC(C)C(C)c1cc2ccccc2cn1.
What is the InChIKey of 3-(3-methylbutan-2-yl)isoquinoline?
The InChIKey is XELPUZIHVANBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N/c1-10(2)11(3)14-8-12-6-4-5-7-13(12)9-15-14/h4-11H,1-3H3.
What are the key properties of 3-(3-methylbutan-2-yl)isoquinoline?
3-(3-methylbutan-2-yl)isoquinoline has a molecular weight of 199.30 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutan-2-yl)isoquinoline is sourced from PubChem (CID 176748881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).