4-[3-(ethylamino)propyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one

C13H21N3O — CID 59751924

IUPAC4-[3-(ethylamino)propyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESCCNCCCc1n[nH]c(=O)c2c1CCCC2
InChIInChI=1S/C13H21N3O/c1-2-14-9-5-8-12-10-6-3-4-7-11(10)13(17)16-15-12/h14H,2-9H2,1H3,(H,16,17)
InChIKeyPLPAKMXZCFRNOW-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.19
Rot. Bonds5

About 4-[3-(ethylamino)propyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one

4-[3-(ethylamino)propyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (PubChem CID 59751924) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-[3-(ethylamino)propyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[3-(ethylamino)propyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
PubChem CID59751924
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name4-[3-(ethylamino)propyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESCCNCCCc1n[nH]c(=O)c2c1CCCC2
InChIInChI=1S/C13H21N3O/c1-2-14-9-5-8-12-10-6-3-4-7-11(10)13(17)16-15-12/h14H,2-9H2,1H3,(H,16,17)
InChIKeyPLPAKMXZCFRNOW-UHFFFAOYSA-N
XLogP1.19
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.19
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-[3-(ethylamino)propyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The IUPAC name of 4-[3-(ethylamino)propyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (CID 59751924) is 4-[3-(ethylamino)propyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-[3-(ethylamino)propyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-[3-(ethylamino)propyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is CCNCCCc1n[nH]c(=O)c2c1CCCC2.
What is the InChIKey of 4-[3-(ethylamino)propyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The InChIKey is PLPAKMXZCFRNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-2-14-9-5-8-12-10-6-3-4-7-11(10)13(17)16-15-12/h14H,2-9H2,1H3,(H,16,17).
What are the key properties of 4-[3-(ethylamino)propyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
4-[3-(ethylamino)propyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one has a molecular weight of 235.33 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(ethylamino)propyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is sourced from PubChem (CID 59751924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).