N-[(E)-1-(4-methylphenyl)ethylideneamino]phthalazin-1-amine

C17H16N4 — CID 16553558

IUPACN-[(E)-1-(4-methylphenyl)ethylideneamino]phthalazin-1-amine
SMILESC/C(=N\Nc1nncc2ccccc12)c1ccc(C)cc1
InChIInChI=1S/C17H16N4/c1-12-7-9-14(10-8-12)13(2)19-21-17-16-6-4-3-5-15(16)11-18-20-17/h3-11H,1-2H3,(H,20,21)/b19-13+
InChIKeyLCPUDMIEJHREEK-CPNJWEJPSA-N
MW276.34 g/mol
LogP3.77
Rot. Bonds3

About N-[(E)-1-(4-methylphenyl)ethylideneamino]phthalazin-1-amine

N-[(E)-1-(4-methylphenyl)ethylideneamino]phthalazin-1-amine (PubChem CID 16553558) has the molecular formula C17H16N4 and a molecular weight of 276.34 g/mol. Its IUPAC name is N-[(E)-1-(4-methylphenyl)ethylideneamino]phthalazin-1-amine.

Molecular Properties

Compound NameN-[(E)-1-(4-methylphenyl)ethylideneamino]phthalazin-1-amine
PubChem CID16553558
Molecular FormulaC17H16N4
Molecular Weight276.34 g/mol
Exact Mass276.14
IUPAC NameN-[(E)-1-(4-methylphenyl)ethylideneamino]phthalazin-1-amine
SMILESC/C(=N\Nc1nncc2ccccc12)c1ccc(C)cc1
InChIInChI=1S/C17H16N4/c1-12-7-9-14(10-8-12)13(2)19-21-17-16-6-4-3-5-15(16)11-18-20-17/h3-11H,1-2H3,(H,20,21)/b19-13+
InChIKeyLCPUDMIEJHREEK-CPNJWEJPSA-N
XLogP3.77
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-methylphenyl)ethylideneamino]phthalazin-1-amine?
The IUPAC name of N-[(E)-1-(4-methylphenyl)ethylideneamino]phthalazin-1-amine (CID 16553558) is N-[(E)-1-(4-methylphenyl)ethylideneamino]phthalazin-1-amine.
What is the SMILES notation for N-[(E)-1-(4-methylphenyl)ethylideneamino]phthalazin-1-amine?
The canonical SMILES for N-[(E)-1-(4-methylphenyl)ethylideneamino]phthalazin-1-amine is C/C(=N\Nc1nncc2ccccc12)c1ccc(C)cc1.
What is the InChIKey of N-[(E)-1-(4-methylphenyl)ethylideneamino]phthalazin-1-amine?
The InChIKey is LCPUDMIEJHREEK-CPNJWEJPSA-N. The full InChI is InChI=1S/C17H16N4/c1-12-7-9-14(10-8-12)13(2)19-21-17-16-6-4-3-5-15(16)11-18-20-17/h3-11H,1-2H3,(H,20,21)/b19-13+.
What are the key properties of N-[(E)-1-(4-methylphenyl)ethylideneamino]phthalazin-1-amine?
N-[(E)-1-(4-methylphenyl)ethylideneamino]phthalazin-1-amine has a molecular weight of 276.34 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-methylphenyl)ethylideneamino]phthalazin-1-amine is sourced from PubChem (CID 16553558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).