N-(3-methylphenyl)-4-(4-prop-2-ynoxyphenyl)phthalazin-1-amine

C24H19N3O — CID 6407333

IUPACN-(3-methylphenyl)-4-(4-prop-2-ynoxyphenyl)phthalazin-1-amine
SMILESC#CCOc1ccc(-c2nnc(Nc3cccc(C)c3)c3ccccc23)cc1
InChIInChI=1S/C24H19N3O/c1-3-15-28-20-13-11-18(12-14-20)23-21-9-4-5-10-22(21)24(27-26-23)25-19-8-6-7-17(2)16-19/h1,4-14,16H,15H2,2H3,(H,25,27)
InChIKeyFOKKYBRLKAMEDR-UHFFFAOYSA-N
MW365.44 g/mol
LogP5.36
Rot. Bonds5

About N-(3-methylphenyl)-4-(4-prop-2-ynoxyphenyl)phthalazin-1-amine

N-(3-methylphenyl)-4-(4-prop-2-ynoxyphenyl)phthalazin-1-amine (PubChem CID 6407333) has the molecular formula C24H19N3O and a molecular weight of 365.44 g/mol. Its IUPAC name is N-(3-methylphenyl)-4-(4-prop-2-ynoxyphenyl)phthalazin-1-amine.

Molecular Properties

Compound NameN-(3-methylphenyl)-4-(4-prop-2-ynoxyphenyl)phthalazin-1-amine
PubChem CID6407333
Molecular FormulaC24H19N3O
Molecular Weight365.44 g/mol
Exact Mass365.15
IUPAC NameN-(3-methylphenyl)-4-(4-prop-2-ynoxyphenyl)phthalazin-1-amine
SMILESC#CCOc1ccc(-c2nnc(Nc3cccc(C)c3)c3ccccc23)cc1
InChIInChI=1S/C24H19N3O/c1-3-15-28-20-13-11-18(12-14-20)23-21-9-4-5-10-22(21)24(27-26-23)25-19-8-6-7-17(2)16-19/h1,4-14,16H,15H2,2H3,(H,25,27)
InChIKeyFOKKYBRLKAMEDR-UHFFFAOYSA-N
XLogP5.36
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.44
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-4-(4-prop-2-ynoxyphenyl)phthalazin-1-amine?
The IUPAC name of N-(3-methylphenyl)-4-(4-prop-2-ynoxyphenyl)phthalazin-1-amine (CID 6407333) is N-(3-methylphenyl)-4-(4-prop-2-ynoxyphenyl)phthalazin-1-amine.
What is the SMILES notation for N-(3-methylphenyl)-4-(4-prop-2-ynoxyphenyl)phthalazin-1-amine?
The canonical SMILES for N-(3-methylphenyl)-4-(4-prop-2-ynoxyphenyl)phthalazin-1-amine is C#CCOc1ccc(-c2nnc(Nc3cccc(C)c3)c3ccccc23)cc1.
What is the InChIKey of N-(3-methylphenyl)-4-(4-prop-2-ynoxyphenyl)phthalazin-1-amine?
The InChIKey is FOKKYBRLKAMEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O/c1-3-15-28-20-13-11-18(12-14-20)23-21-9-4-5-10-22(21)24(27-26-23)25-19-8-6-7-17(2)16-19/h1,4-14,16H,15H2,2H3,(H,25,27).
What are the key properties of N-(3-methylphenyl)-4-(4-prop-2-ynoxyphenyl)phthalazin-1-amine?
N-(3-methylphenyl)-4-(4-prop-2-ynoxyphenyl)phthalazin-1-amine has a molecular weight of 365.44 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-4-(4-prop-2-ynoxyphenyl)phthalazin-1-amine is sourced from PubChem (CID 6407333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).