1-N-tert-butylisoquinoline-1,8-diamine

C13H17N3 — CID 82569878

IUPAC1-N-tert-butylisoquinoline-1,8-diamine
SMILESCC(C)(C)Nc1nccc2cccc(N)c12
InChIInChI=1S/C13H17N3/c1-13(2,3)16-12-11-9(7-8-15-12)5-4-6-10(11)14/h4-8H,14H2,1-3H3,(H,15,16)
InChIKeyRUISGJRXBCUILS-UHFFFAOYSA-N
MW215.30 g/mol
LogP3.03
Rot. Bonds1

About 1-N-tert-butylisoquinoline-1,8-diamine

1-N-tert-butylisoquinoline-1,8-diamine (PubChem CID 82569878) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 1-N-tert-butylisoquinoline-1,8-diamine.

Molecular Properties

Compound Name1-N-tert-butylisoquinoline-1,8-diamine
PubChem CID82569878
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name1-N-tert-butylisoquinoline-1,8-diamine
SMILESCC(C)(C)Nc1nccc2cccc(N)c12
InChIInChI=1S/C13H17N3/c1-13(2,3)16-12-11-9(7-8-15-12)5-4-6-10(11)14/h4-8H,14H2,1-3H3,(H,15,16)
InChIKeyRUISGJRXBCUILS-UHFFFAOYSA-N
XLogP3.03
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-N-tert-butylisoquinoline-1,8-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N-tert-butylisoquinoline-1,8-diamine?
The IUPAC name of 1-N-tert-butylisoquinoline-1,8-diamine (CID 82569878) is 1-N-tert-butylisoquinoline-1,8-diamine.
What is the SMILES notation for 1-N-tert-butylisoquinoline-1,8-diamine?
The canonical SMILES for 1-N-tert-butylisoquinoline-1,8-diamine is CC(C)(C)Nc1nccc2cccc(N)c12.
What is the InChIKey of 1-N-tert-butylisoquinoline-1,8-diamine?
The InChIKey is RUISGJRXBCUILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-13(2,3)16-12-11-9(7-8-15-12)5-4-6-10(11)14/h4-8H,14H2,1-3H3,(H,15,16).
What are the key properties of 1-N-tert-butylisoquinoline-1,8-diamine?
1-N-tert-butylisoquinoline-1,8-diamine has a molecular weight of 215.30 g/mol, XLogP of 3.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-tert-butylisoquinoline-1,8-diamine is sourced from PubChem (CID 82569878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).