8-tert-butyl-N-phenylisoquinolin-3-amine

C19H20N2 — CID 122693229

IUPAC8-tert-butyl-N-phenylisoquinolin-3-amine
SMILESCC(C)(C)c1cccc2cc(Nc3ccccc3)ncc12
InChIInChI=1S/C19H20N2/c1-19(2,3)17-11-7-8-14-12-18(20-13-16(14)17)21-15-9-5-4-6-10-15/h4-13H,1-3H3,(H,20,21)
InChIKeyBGDIIWZEKFEUIQ-UHFFFAOYSA-N
MW276.38 g/mol
LogP5.28
Rot. Bonds2

About 8-tert-butyl-N-phenylisoquinolin-3-amine

8-tert-butyl-N-phenylisoquinolin-3-amine (PubChem CID 122693229) has the molecular formula C19H20N2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 8-tert-butyl-N-phenylisoquinolin-3-amine.

Molecular Properties

Compound Name8-tert-butyl-N-phenylisoquinolin-3-amine
PubChem CID122693229
Molecular FormulaC19H20N2
Molecular Weight276.38 g/mol
Exact Mass276.16
IUPAC Name8-tert-butyl-N-phenylisoquinolin-3-amine
SMILESCC(C)(C)c1cccc2cc(Nc3ccccc3)ncc12
InChIInChI=1S/C19H20N2/c1-19(2,3)17-11-7-8-14-12-18(20-13-16(14)17)21-15-9-5-4-6-10-15/h4-13H,1-3H3,(H,20,21)
InChIKeyBGDIIWZEKFEUIQ-UHFFFAOYSA-N
XLogP5.28
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.38
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-N-phenylisoquinolin-3-amine?
The IUPAC name of 8-tert-butyl-N-phenylisoquinolin-3-amine (CID 122693229) is 8-tert-butyl-N-phenylisoquinolin-3-amine.
What is the SMILES notation for 8-tert-butyl-N-phenylisoquinolin-3-amine?
The canonical SMILES for 8-tert-butyl-N-phenylisoquinolin-3-amine is CC(C)(C)c1cccc2cc(Nc3ccccc3)ncc12.
What is the InChIKey of 8-tert-butyl-N-phenylisoquinolin-3-amine?
The InChIKey is BGDIIWZEKFEUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2/c1-19(2,3)17-11-7-8-14-12-18(20-13-16(14)17)21-15-9-5-4-6-10-15/h4-13H,1-3H3,(H,20,21).
What are the key properties of 8-tert-butyl-N-phenylisoquinolin-3-amine?
8-tert-butyl-N-phenylisoquinolin-3-amine has a molecular weight of 276.38 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-N-phenylisoquinolin-3-amine is sourced from PubChem (CID 122693229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).