6-bromo-N-(4-tert-butylphenyl)phthalazin-1-amine

C18H18BrN3 — CID 22030046

IUPAC6-bromo-N-(4-tert-butylphenyl)phthalazin-1-amine
SMILESCC(C)(C)c1ccc(Nc2nncc3cc(Br)ccc23)cc1
InChIInChI=1S/C18H18BrN3/c1-18(2,3)13-4-7-15(8-5-13)21-17-16-9-6-14(19)10-12(16)11-20-22-17/h4-11H,1-3H3,(H,21,22)
InChIKeyJIKMEKBATTZRCJ-UHFFFAOYSA-N
MW356.27 g/mol
LogP5.43
Rot. Bonds2

About 6-bromo-N-(4-tert-butylphenyl)phthalazin-1-amine

6-bromo-N-(4-tert-butylphenyl)phthalazin-1-amine (PubChem CID 22030046) has the molecular formula C18H18BrN3 and a molecular weight of 356.27 g/mol. Its IUPAC name is 6-bromo-N-(4-tert-butylphenyl)phthalazin-1-amine.

Molecular Properties

Compound Name6-bromo-N-(4-tert-butylphenyl)phthalazin-1-amine
PubChem CID22030046
Molecular FormulaC18H18BrN3
Molecular Weight356.27 g/mol
Exact Mass355.07
IUPAC Name6-bromo-N-(4-tert-butylphenyl)phthalazin-1-amine
SMILESCC(C)(C)c1ccc(Nc2nncc3cc(Br)ccc23)cc1
InChIInChI=1S/C18H18BrN3/c1-18(2,3)13-4-7-15(8-5-13)21-17-16-9-6-14(19)10-12(16)11-20-22-17/h4-11H,1-3H3,(H,21,22)
InChIKeyJIKMEKBATTZRCJ-UHFFFAOYSA-N
XLogP5.43
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.27
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(4-tert-butylphenyl)phthalazin-1-amine?
The IUPAC name of 6-bromo-N-(4-tert-butylphenyl)phthalazin-1-amine (CID 22030046) is 6-bromo-N-(4-tert-butylphenyl)phthalazin-1-amine.
What is the SMILES notation for 6-bromo-N-(4-tert-butylphenyl)phthalazin-1-amine?
The canonical SMILES for 6-bromo-N-(4-tert-butylphenyl)phthalazin-1-amine is CC(C)(C)c1ccc(Nc2nncc3cc(Br)ccc23)cc1.
What is the InChIKey of 6-bromo-N-(4-tert-butylphenyl)phthalazin-1-amine?
The InChIKey is JIKMEKBATTZRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3/c1-18(2,3)13-4-7-15(8-5-13)21-17-16-9-6-14(19)10-12(16)11-20-22-17/h4-11H,1-3H3,(H,21,22).
What are the key properties of 6-bromo-N-(4-tert-butylphenyl)phthalazin-1-amine?
6-bromo-N-(4-tert-butylphenyl)phthalazin-1-amine has a molecular weight of 356.27 g/mol, XLogP of 5.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(4-tert-butylphenyl)phthalazin-1-amine is sourced from PubChem (CID 22030046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).