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

C11H17N3O — CID 59825245

IUPAC4-[2-(methylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESCNCCc1n[nH]c(=O)c2c1CCCC2
InChIInChI=1S/C11H17N3O/c1-12-7-6-10-8-4-2-3-5-9(8)11(15)14-13-10/h12H,2-7H2,1H3,(H,14,15)
InChIKeyNGHGCHXGQHNROG-UHFFFAOYSA-N
MW207.28 g/mol
LogP0.41
Rot. Bonds3

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

4-[2-(methylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (PubChem CID 59825245) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 4-[2-(methylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[2-(methylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
PubChem CID59825245
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name4-[2-(methylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESCNCCc1n[nH]c(=O)c2c1CCCC2
InChIInChI=1S/C11H17N3O/c1-12-7-6-10-8-4-2-3-5-9(8)11(15)14-13-10/h12H,2-7H2,1H3,(H,14,15)
InChIKeyNGHGCHXGQHNROG-UHFFFAOYSA-N
XLogP0.41
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(methylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The IUPAC name of 4-[2-(methylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (CID 59825245) is 4-[2-(methylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-[2-(methylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-[2-(methylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is CNCCc1n[nH]c(=O)c2c1CCCC2.
What is the InChIKey of 4-[2-(methylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The InChIKey is NGHGCHXGQHNROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-12-7-6-10-8-4-2-3-5-9(8)11(15)14-13-10/h12H,2-7H2,1H3,(H,14,15).
What are the key properties of 4-[2-(methylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
4-[2-(methylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one has a molecular weight of 207.28 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is sourced from PubChem (CID 59825245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).