4-(3,4-dimethylphenyl)-N-(furan-2-ylmethyl)phthalazin-1-amine

C21H19N3O — CID 6408849

IUPAC4-(3,4-dimethylphenyl)-N-(furan-2-ylmethyl)phthalazin-1-amine
SMILESCc1ccc(-c2nnc(NCc3ccco3)c3ccccc23)cc1C
InChIInChI=1S/C21H19N3O/c1-14-9-10-16(12-15(14)2)20-18-7-3-4-8-19(18)21(24-23-20)22-13-17-6-5-11-25-17/h3-12H,13H2,1-2H3,(H,22,24)
InChIKeyFLFQXLMUPWSXPA-UHFFFAOYSA-N
MW329.40 g/mol
LogP5.12
Rot. Bonds4

About 4-(3,4-dimethylphenyl)-N-(furan-2-ylmethyl)phthalazin-1-amine

4-(3,4-dimethylphenyl)-N-(furan-2-ylmethyl)phthalazin-1-amine (PubChem CID 6408849) has the molecular formula C21H19N3O and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-N-(furan-2-ylmethyl)phthalazin-1-amine.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-N-(furan-2-ylmethyl)phthalazin-1-amine
PubChem CID6408849
Molecular FormulaC21H19N3O
Molecular Weight329.40 g/mol
Exact Mass329.15
IUPAC Name4-(3,4-dimethylphenyl)-N-(furan-2-ylmethyl)phthalazin-1-amine
SMILESCc1ccc(-c2nnc(NCc3ccco3)c3ccccc23)cc1C
InChIInChI=1S/C21H19N3O/c1-14-9-10-16(12-15(14)2)20-18-7-3-4-8-19(18)21(24-23-20)22-13-17-6-5-11-25-17/h3-12H,13H2,1-2H3,(H,22,24)
InChIKeyFLFQXLMUPWSXPA-UHFFFAOYSA-N
XLogP5.12
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.40
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-N-(furan-2-ylmethyl)phthalazin-1-amine?
The IUPAC name of 4-(3,4-dimethylphenyl)-N-(furan-2-ylmethyl)phthalazin-1-amine (CID 6408849) is 4-(3,4-dimethylphenyl)-N-(furan-2-ylmethyl)phthalazin-1-amine.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-N-(furan-2-ylmethyl)phthalazin-1-amine?
The canonical SMILES for 4-(3,4-dimethylphenyl)-N-(furan-2-ylmethyl)phthalazin-1-amine is Cc1ccc(-c2nnc(NCc3ccco3)c3ccccc23)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)-N-(furan-2-ylmethyl)phthalazin-1-amine?
The InChIKey is FLFQXLMUPWSXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O/c1-14-9-10-16(12-15(14)2)20-18-7-3-4-8-19(18)21(24-23-20)22-13-17-6-5-11-25-17/h3-12H,13H2,1-2H3,(H,22,24).
What are the key properties of 4-(3,4-dimethylphenyl)-N-(furan-2-ylmethyl)phthalazin-1-amine?
4-(3,4-dimethylphenyl)-N-(furan-2-ylmethyl)phthalazin-1-amine has a molecular weight of 329.40 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-N-(furan-2-ylmethyl)phthalazin-1-amine is sourced from PubChem (CID 6408849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).