5-(2-methylpropan-2-yl)isoquinoline

C13H14N+ — CID 140752931

IUPAC5-(2-methylpropan-2-yl)isoquinoline
SMILES[CH2+]C(C)(C)c1cccc2cnccc12
InChIInChI=1S/C13H14N/c1-13(2,3)12-6-4-5-10-9-14-8-7-11(10)12/h4-9H,1H2,2-3H3/q+1
InChIKeyZLXQXUYVTDFMDZ-UHFFFAOYSA-N
MW184.26 g/mol
LogP3.35
Rot. Bonds1

About 5-(2-methylpropan-2-yl)isoquinoline

5-(2-methylpropan-2-yl)isoquinoline (PubChem CID 140752931) has the molecular formula C13H14N+ and a molecular weight of 184.26 g/mol. Its IUPAC name is 5-(2-methylpropan-2-yl)isoquinoline.

Molecular Properties

Compound Name5-(2-methylpropan-2-yl)isoquinoline
PubChem CID140752931
Molecular FormulaC13H14N+
Molecular Weight184.26 g/mol
Exact Mass184.11
IUPAC Name5-(2-methylpropan-2-yl)isoquinoline
SMILES[CH2+]C(C)(C)c1cccc2cnccc12
InChIInChI=1S/C13H14N/c1-13(2,3)12-6-4-5-10-9-14-8-7-11(10)12/h4-9H,1H2,2-3H3/q+1
InChIKeyZLXQXUYVTDFMDZ-UHFFFAOYSA-N
XLogP3.35
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-isoquinolin-5-yl-2-methylpropan-1-amine
CID 81020773
2-isoquinolin-5-yl-3-methylbutan-2-amine
CID 62811791
2-fluoro-2-isoquinolin-5-ylpropan-1-amine
CID 112565254
N-tert-butyl-3-isoquinolin-5-yl-3-methylbutan-1-amine
CID 81033755
1-(4-fluorophenyl)-1-isoquinolin-5-ylethanamine
CID 62813146
2-isoquinolin-5-yl-3-methylpentan-2-ol
CID 62813485
1-(4-fluorophenyl)-1-isoquinolin-5-ylethanol
CID 62811615
1-(tert-butylamino)-2-isoquinolin-5-ylpropan-2-ol
CID 66038703
3-isoquinolin-5-yl-2-methylpentan-3-amine
CID 55119232
8-(2-isoquinolin-5-ylpropan-2-yl)-3-propan-2-ylquinoline
CID 129214041
ethane;isoquinolin-5-amine
CID 143675367
1-(3-fluorophenyl)-2-isoquinolin-5-ylpropan-2-amine
CID 114833996

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropan-2-yl)isoquinoline?
The IUPAC name of 5-(2-methylpropan-2-yl)isoquinoline (CID 140752931) is 5-(2-methylpropan-2-yl)isoquinoline.
What is the SMILES notation for 5-(2-methylpropan-2-yl)isoquinoline?
The canonical SMILES for 5-(2-methylpropan-2-yl)isoquinoline is [CH2+]C(C)(C)c1cccc2cnccc12.
What is the InChIKey of 5-(2-methylpropan-2-yl)isoquinoline?
The InChIKey is ZLXQXUYVTDFMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N/c1-13(2,3)12-6-4-5-10-9-14-8-7-11(10)12/h4-9H,1H2,2-3H3/q+1.
What are the key properties of 5-(2-methylpropan-2-yl)isoquinoline?
5-(2-methylpropan-2-yl)isoquinoline has a molecular weight of 184.26 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropan-2-yl)isoquinoline is sourced from PubChem (CID 140752931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).