2-tert-butyl-9-chloroacridine

C17H16ClN — CID 620349

IUPAC2-tert-butyl-9-chloroacridine
SMILESCC(C)(C)c1ccc2nc3ccccc3c(Cl)c2c1
InChIInChI=1S/C17H16ClN/c1-17(2,3)11-8-9-15-13(10-11)16(18)12-6-4-5-7-14(12)19-15/h4-10H,1-3H3
InChIKeyOWBBZTSQFOYLMA-UHFFFAOYSA-N
MW269.77 g/mol
LogP5.34
Rot. Bonds

About 2-tert-butyl-9-chloroacridine

2-tert-butyl-9-chloroacridine (PubChem CID 620349) has the molecular formula C17H16ClN and a molecular weight of 269.77 g/mol. Its IUPAC name is 2-tert-butyl-9-chloroacridine.

Molecular Properties

Compound Name2-tert-butyl-9-chloroacridine
PubChem CID620349
Molecular FormulaC17H16ClN
Molecular Weight269.77 g/mol
Exact Mass269.10
IUPAC Name2-tert-butyl-9-chloroacridine
SMILESCC(C)(C)c1ccc2nc3ccccc3c(Cl)c2c1
InChIInChI=1S/C17H16ClN/c1-17(2,3)11-8-9-15-13(10-11)16(18)12-6-4-5-7-14(12)19-15/h4-10H,1-3H3
InChIKeyOWBBZTSQFOYLMA-UHFFFAOYSA-N
XLogP5.34
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.77
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-9-chloroacridine?
The IUPAC name of 2-tert-butyl-9-chloroacridine (CID 620349) is 2-tert-butyl-9-chloroacridine.
What is the SMILES notation for 2-tert-butyl-9-chloroacridine?
The canonical SMILES for 2-tert-butyl-9-chloroacridine is CC(C)(C)c1ccc2nc3ccccc3c(Cl)c2c1.
What is the InChIKey of 2-tert-butyl-9-chloroacridine?
The InChIKey is OWBBZTSQFOYLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN/c1-17(2,3)11-8-9-15-13(10-11)16(18)12-6-4-5-7-14(12)19-15/h4-10H,1-3H3.
What are the key properties of 2-tert-butyl-9-chloroacridine?
2-tert-butyl-9-chloroacridine has a molecular weight of 269.77 g/mol, XLogP of 5.34, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-9-chloroacridine is sourced from PubChem (CID 620349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).