N-(4-bromo-3,5-dimethylphenyl)-4-chlorophthalazin-1-amine

C16H13BrClN3 — CID 107576787

IUPACN-(4-bromo-3,5-dimethylphenyl)-4-chlorophthalazin-1-amine
SMILESCc1cc(Nc2nnc(Cl)c3ccccc23)cc(C)c1Br
InChIInChI=1S/C16H13BrClN3/c1-9-7-11(8-10(2)14(9)17)19-16-13-6-4-3-5-12(13)15(18)20-21-16/h3-8H,1-2H3,(H,19,21)
InChIKeyOKIMTFFKFFZCBO-UHFFFAOYSA-N
MW362.66 g/mol
LogP5.41
Rot. Bonds2

About N-(4-bromo-3,5-dimethylphenyl)-4-chlorophthalazin-1-amine

N-(4-bromo-3,5-dimethylphenyl)-4-chlorophthalazin-1-amine (PubChem CID 107576787) has the molecular formula C16H13BrClN3 and a molecular weight of 362.66 g/mol. Its IUPAC name is N-(4-bromo-3,5-dimethylphenyl)-4-chlorophthalazin-1-amine.

Molecular Properties

Compound NameN-(4-bromo-3,5-dimethylphenyl)-4-chlorophthalazin-1-amine
PubChem CID107576787
Molecular FormulaC16H13BrClN3
Molecular Weight362.66 g/mol
Exact Mass361.00
IUPAC NameN-(4-bromo-3,5-dimethylphenyl)-4-chlorophthalazin-1-amine
SMILESCc1cc(Nc2nnc(Cl)c3ccccc23)cc(C)c1Br
InChIInChI=1S/C16H13BrClN3/c1-9-7-11(8-10(2)14(9)17)19-16-13-6-4-3-5-12(13)15(18)20-21-16/h3-8H,1-2H3,(H,19,21)
InChIKeyOKIMTFFKFFZCBO-UHFFFAOYSA-N
XLogP5.41
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.66
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-4-chlorophthalazin-1-amine?
The IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-4-chlorophthalazin-1-amine (CID 107576787) is N-(4-bromo-3,5-dimethylphenyl)-4-chlorophthalazin-1-amine.
What is the SMILES notation for N-(4-bromo-3,5-dimethylphenyl)-4-chlorophthalazin-1-amine?
The canonical SMILES for N-(4-bromo-3,5-dimethylphenyl)-4-chlorophthalazin-1-amine is Cc1cc(Nc2nnc(Cl)c3ccccc23)cc(C)c1Br.
What is the InChIKey of N-(4-bromo-3,5-dimethylphenyl)-4-chlorophthalazin-1-amine?
The InChIKey is OKIMTFFKFFZCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClN3/c1-9-7-11(8-10(2)14(9)17)19-16-13-6-4-3-5-12(13)15(18)20-21-16/h3-8H,1-2H3,(H,19,21).
What are the key properties of N-(4-bromo-3,5-dimethylphenyl)-4-chlorophthalazin-1-amine?
N-(4-bromo-3,5-dimethylphenyl)-4-chlorophthalazin-1-amine has a molecular weight of 362.66 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3,5-dimethylphenyl)-4-chlorophthalazin-1-amine is sourced from PubChem (CID 107576787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).