N-[(E)-2,3-dihydro-1-benzofuran-5-ylmethylideneamino]phthalazin-1-amine

C17H14N4O — CID 127051479

IUPACN-[(E)-2,3-dihydro-1-benzofuran-5-ylmethylideneamino]phthalazin-1-amine
SMILESC(=N/Nc1nncc2ccccc12)\c1ccc2c(c1)CCO2
InChIInChI=1S/C17H14N4O/c1-2-4-15-14(3-1)11-19-21-17(15)20-18-10-12-5-6-16-13(9-12)7-8-22-16/h1-6,9-11H,7-8H2,(H,20,21)/b18-10+
InChIKeyRTNVUTVIMJUCHT-VCHYOVAHSA-N
MW290.33 g/mol
LogP3.01
Rot. Bonds3

About N-[(E)-2,3-dihydro-1-benzofuran-5-ylmethylideneamino]phthalazin-1-amine

N-[(E)-2,3-dihydro-1-benzofuran-5-ylmethylideneamino]phthalazin-1-amine (PubChem CID 127051479) has the molecular formula C17H14N4O and a molecular weight of 290.33 g/mol. Its IUPAC name is N-[(E)-2,3-dihydro-1-benzofuran-5-ylmethylideneamino]phthalazin-1-amine.

Molecular Properties

Compound NameN-[(E)-2,3-dihydro-1-benzofuran-5-ylmethylideneamino]phthalazin-1-amine
PubChem CID127051479
Molecular FormulaC17H14N4O
Molecular Weight290.33 g/mol
Exact Mass290.12
IUPAC NameN-[(E)-2,3-dihydro-1-benzofuran-5-ylmethylideneamino]phthalazin-1-amine
SMILESC(=N/Nc1nncc2ccccc12)\c1ccc2c(c1)CCO2
InChIInChI=1S/C17H14N4O/c1-2-4-15-14(3-1)11-19-21-17(15)20-18-10-12-5-6-16-13(9-12)7-8-22-16/h1-6,9-11H,7-8H2,(H,20,21)/b18-10+
InChIKeyRTNVUTVIMJUCHT-VCHYOVAHSA-N
XLogP3.01
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-2,3-dihydro-1-benzofuran-5-ylmethylideneamino]phthalazin-1-amine?
The IUPAC name of N-[(E)-2,3-dihydro-1-benzofuran-5-ylmethylideneamino]phthalazin-1-amine (CID 127051479) is N-[(E)-2,3-dihydro-1-benzofuran-5-ylmethylideneamino]phthalazin-1-amine.
What is the SMILES notation for N-[(E)-2,3-dihydro-1-benzofuran-5-ylmethylideneamino]phthalazin-1-amine?
The canonical SMILES for N-[(E)-2,3-dihydro-1-benzofuran-5-ylmethylideneamino]phthalazin-1-amine is C(=N/Nc1nncc2ccccc12)\c1ccc2c(c1)CCO2.
What is the InChIKey of N-[(E)-2,3-dihydro-1-benzofuran-5-ylmethylideneamino]phthalazin-1-amine?
The InChIKey is RTNVUTVIMJUCHT-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H14N4O/c1-2-4-15-14(3-1)11-19-21-17(15)20-18-10-12-5-6-16-13(9-12)7-8-22-16/h1-6,9-11H,7-8H2,(H,20,21)/b18-10+.
What are the key properties of N-[(E)-2,3-dihydro-1-benzofuran-5-ylmethylideneamino]phthalazin-1-amine?
N-[(E)-2,3-dihydro-1-benzofuran-5-ylmethylideneamino]phthalazin-1-amine has a molecular weight of 290.33 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2,3-dihydro-1-benzofuran-5-ylmethylideneamino]phthalazin-1-amine is sourced from PubChem (CID 127051479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).