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

C16H19N3O — CID 69048182

IUPAC4-[2-(3-aminophenyl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESNc1cccc(CCc2n[nH]c(=O)c3c2CCCC3)c1
InChIInChI=1S/C16H19N3O/c17-12-5-3-4-11(10-12)8-9-15-13-6-1-2-7-14(13)16(20)19-18-15/h3-5,10H,1-2,6-9,17H2,(H,19,20)
InChIKeyMLDGJBVRWQBTMU-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.02
Rot. Bonds3

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

4-[2-(3-aminophenyl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (PubChem CID 69048182) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 4-[2-(3-aminophenyl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[2-(3-aminophenyl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
PubChem CID69048182
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name4-[2-(3-aminophenyl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESNc1cccc(CCc2n[nH]c(=O)c3c2CCCC3)c1
InChIInChI=1S/C16H19N3O/c17-12-5-3-4-11(10-12)8-9-15-13-6-1-2-7-14(13)16(20)19-18-15/h3-5,10H,1-2,6-9,17H2,(H,19,20)
InChIKeyMLDGJBVRWQBTMU-UHFFFAOYSA-N
XLogP2.02
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-aminophenyl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The IUPAC name of 4-[2-(3-aminophenyl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (CID 69048182) is 4-[2-(3-aminophenyl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-[2-(3-aminophenyl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-[2-(3-aminophenyl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is Nc1cccc(CCc2n[nH]c(=O)c3c2CCCC3)c1.
What is the InChIKey of 4-[2-(3-aminophenyl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The InChIKey is MLDGJBVRWQBTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c17-12-5-3-4-11(10-12)8-9-15-13-6-1-2-7-14(13)16(20)19-18-15/h3-5,10H,1-2,6-9,17H2,(H,19,20).
What are the key properties of 4-[2-(3-aminophenyl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
4-[2-(3-aminophenyl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one has a molecular weight of 269.35 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-aminophenyl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is sourced from PubChem (CID 69048182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).