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

C16H13ClN4 — CID 6862849

IUPAC4-chloro-N-[(E)-(4-methylphenyl)methylideneamino]phthalazin-1-amine
SMILESCc1ccc(/C=N/Nc2nnc(Cl)c3ccccc23)cc1
InChIInChI=1S/C16H13ClN4/c1-11-6-8-12(9-7-11)10-18-20-16-14-5-3-2-4-13(14)15(17)19-21-16/h2-10H,1H3,(H,20,21)/b18-10+
InChIKeyIEAMDIHJDSBRHO-VCHYOVAHSA-N
MW296.76 g/mol
LogP4.04
Rot. Bonds3

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

4-chloro-N-[(E)-(4-methylphenyl)methylideneamino]phthalazin-1-amine (PubChem CID 6862849) has the molecular formula C16H13ClN4 and a molecular weight of 296.76 g/mol. Its IUPAC name is 4-chloro-N-[(E)-(4-methylphenyl)methylideneamino]phthalazin-1-amine.

Molecular Properties

Compound Name4-chloro-N-[(E)-(4-methylphenyl)methylideneamino]phthalazin-1-amine
PubChem CID6862849
Molecular FormulaC16H13ClN4
Molecular Weight296.76 g/mol
Exact Mass296.08
IUPAC Name4-chloro-N-[(E)-(4-methylphenyl)methylideneamino]phthalazin-1-amine
SMILESCc1ccc(/C=N/Nc2nnc(Cl)c3ccccc23)cc1
InChIInChI=1S/C16H13ClN4/c1-11-6-8-12(9-7-11)10-18-20-16-14-5-3-2-4-13(14)15(17)19-21-16/h2-10H,1H3,(H,20,21)/b18-10+
InChIKeyIEAMDIHJDSBRHO-VCHYOVAHSA-N
XLogP4.04
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 54.04
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 4-chloro-N-[(E)-(4-methylphenyl)methylideneamino]phthalazin-1-amine?
The IUPAC name of 4-chloro-N-[(E)-(4-methylphenyl)methylideneamino]phthalazin-1-amine (CID 6862849) is 4-chloro-N-[(E)-(4-methylphenyl)methylideneamino]phthalazin-1-amine.
What is the SMILES notation for 4-chloro-N-[(E)-(4-methylphenyl)methylideneamino]phthalazin-1-amine?
The canonical SMILES for 4-chloro-N-[(E)-(4-methylphenyl)methylideneamino]phthalazin-1-amine is Cc1ccc(/C=N/Nc2nnc(Cl)c3ccccc23)cc1.
What is the InChIKey of 4-chloro-N-[(E)-(4-methylphenyl)methylideneamino]phthalazin-1-amine?
The InChIKey is IEAMDIHJDSBRHO-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H13ClN4/c1-11-6-8-12(9-7-11)10-18-20-16-14-5-3-2-4-13(14)15(17)19-21-16/h2-10H,1H3,(H,20,21)/b18-10+.
What are the key properties of 4-chloro-N-[(E)-(4-methylphenyl)methylideneamino]phthalazin-1-amine?
4-chloro-N-[(E)-(4-methylphenyl)methylideneamino]phthalazin-1-amine has a molecular weight of 296.76 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-(4-methylphenyl)methylideneamino]phthalazin-1-amine is sourced from PubChem (CID 6862849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).