4-(3-chlorophenyl)-N-(4-methylphenyl)phthalazin-1-amine

C21H16ClN3 — CID 71541484

IUPAC4-(3-chlorophenyl)-N-(4-methylphenyl)phthalazin-1-amine
SMILESCc1ccc(Nc2nnc(-c3cccc(Cl)c3)c3ccccc23)cc1
InChIInChI=1S/C21H16ClN3/c1-14-9-11-17(12-10-14)23-21-19-8-3-2-7-18(19)20(24-25-21)15-5-4-6-16(22)13-15/h2-13H,1H3,(H,23,25)
InChIKeyIFQVEZZOCVIHNR-UHFFFAOYSA-N
MW345.83 g/mol
LogP6.00
Rot. Bonds3

About 4-(3-chlorophenyl)-N-(4-methylphenyl)phthalazin-1-amine

4-(3-chlorophenyl)-N-(4-methylphenyl)phthalazin-1-amine (PubChem CID 71541484) has the molecular formula C21H16ClN3 and a molecular weight of 345.83 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-(4-methylphenyl)phthalazin-1-amine.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-(4-methylphenyl)phthalazin-1-amine
PubChem CID71541484
Molecular FormulaC21H16ClN3
Molecular Weight345.83 g/mol
Exact Mass345.10
IUPAC Name4-(3-chlorophenyl)-N-(4-methylphenyl)phthalazin-1-amine
SMILESCc1ccc(Nc2nnc(-c3cccc(Cl)c3)c3ccccc23)cc1
InChIInChI=1S/C21H16ClN3/c1-14-9-11-17(12-10-14)23-21-19-8-3-2-7-18(19)20(24-25-21)15-5-4-6-16(22)13-15/h2-13H,1H3,(H,23,25)
InChIKeyIFQVEZZOCVIHNR-UHFFFAOYSA-N
XLogP6.00
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.83
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-(4-methylphenyl)phthalazin-1-amine?
The IUPAC name of 4-(3-chlorophenyl)-N-(4-methylphenyl)phthalazin-1-amine (CID 71541484) is 4-(3-chlorophenyl)-N-(4-methylphenyl)phthalazin-1-amine.
What is the SMILES notation for 4-(3-chlorophenyl)-N-(4-methylphenyl)phthalazin-1-amine?
The canonical SMILES for 4-(3-chlorophenyl)-N-(4-methylphenyl)phthalazin-1-amine is Cc1ccc(Nc2nnc(-c3cccc(Cl)c3)c3ccccc23)cc1.
What is the InChIKey of 4-(3-chlorophenyl)-N-(4-methylphenyl)phthalazin-1-amine?
The InChIKey is IFQVEZZOCVIHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3/c1-14-9-11-17(12-10-14)23-21-19-8-3-2-7-18(19)20(24-25-21)15-5-4-6-16(22)13-15/h2-13H,1H3,(H,23,25).
What are the key properties of 4-(3-chlorophenyl)-N-(4-methylphenyl)phthalazin-1-amine?
4-(3-chlorophenyl)-N-(4-methylphenyl)phthalazin-1-amine has a molecular weight of 345.83 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-(4-methylphenyl)phthalazin-1-amine is sourced from PubChem (CID 71541484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).