4-[2-(ethylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one

C12H19N3O — CID 59751916

IUPAC4-[2-(ethylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESCCNCCc1n[nH]c(=O)c2c1CCCC2
InChIInChI=1S/C12H19N3O/c1-2-13-8-7-11-9-5-3-4-6-10(9)12(16)15-14-11/h13H,2-8H2,1H3,(H,15,16)
InChIKeyXYYTULQDNQPDHK-UHFFFAOYSA-N
MW221.30 g/mol
LogP0.80
Rot. Bonds4

About 4-[2-(ethylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one

4-[2-(ethylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (PubChem CID 59751916) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-[2-(ethylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[2-(ethylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
PubChem CID59751916
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name4-[2-(ethylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESCCNCCc1n[nH]c(=O)c2c1CCCC2
InChIInChI=1S/C12H19N3O/c1-2-13-8-7-11-9-5-3-4-6-10(9)12(16)15-14-11/h13H,2-8H2,1H3,(H,15,16)
InChIKeyXYYTULQDNQPDHK-UHFFFAOYSA-N
XLogP0.80
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(ethylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The IUPAC name of 4-[2-(ethylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (CID 59751916) is 4-[2-(ethylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-[2-(ethylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-[2-(ethylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is CCNCCc1n[nH]c(=O)c2c1CCCC2.
What is the InChIKey of 4-[2-(ethylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The InChIKey is XYYTULQDNQPDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-2-13-8-7-11-9-5-3-4-6-10(9)12(16)15-14-11/h13H,2-8H2,1H3,(H,15,16).
What are the key properties of 4-[2-(ethylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
4-[2-(ethylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one has a molecular weight of 221.30 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(ethylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is sourced from PubChem (CID 59751916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).