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

C12H20N4O — CID 66966089

IUPAC4-[2-(2-aminoethylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESNCCNCCc1n[nH]c(=O)c2c1CCCC2
InChIInChI=1S/C12H20N4O/c13-6-8-14-7-5-11-9-3-1-2-4-10(9)12(17)16-15-11/h14H,1-8,13H2,(H,16,17)
InChIKeyHHKYVYBGLJMHFO-UHFFFAOYSA-N
MW236.32 g/mol
LogP-0.26
Rot. Bonds5

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

4-[2-(2-aminoethylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (PubChem CID 66966089) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 4-[2-(2-aminoethylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[2-(2-aminoethylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
PubChem CID66966089
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name4-[2-(2-aminoethylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESNCCNCCc1n[nH]c(=O)c2c1CCCC2
InChIInChI=1S/C12H20N4O/c13-6-8-14-7-5-11-9-3-1-2-4-10(9)12(17)16-15-11/h14H,1-8,13H2,(H,16,17)
InChIKeyHHKYVYBGLJMHFO-UHFFFAOYSA-N
XLogP-0.26
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(Piperazin-2-ylmethyl)-5,6,7,8-tetrahydrophthalazin-1(2h)-one
CID 69043912
4-(ethylaminomethyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 59751873
8-[2-(ethylamino)ethyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
CID 59751875
N-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]propanamide
CID 59751882
N-ethyl-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide
CID 59751900
8-butyl-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
CID 59751901
8-pentyl-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
CID 59751914
N-ethyl-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide
CID 59751915
4-[2-(ethylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 59751916
4-[[ethyl(methyl)amino]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 59751918
N-ethyl-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)-N-propan-2-ylacetamide
CID 59751923
4-[3-(ethylamino)propyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 59751924

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminoethylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The IUPAC name of 4-[2-(2-aminoethylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (CID 66966089) is 4-[2-(2-aminoethylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-[2-(2-aminoethylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-[2-(2-aminoethylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is NCCNCCc1n[nH]c(=O)c2c1CCCC2.
What is the InChIKey of 4-[2-(2-aminoethylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The InChIKey is HHKYVYBGLJMHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c13-6-8-14-7-5-11-9-3-1-2-4-10(9)12(17)16-15-11/h14H,1-8,13H2,(H,16,17).
What are the key properties of 4-[2-(2-aminoethylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
4-[2-(2-aminoethylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one has a molecular weight of 236.32 g/mol, XLogP of -0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-aminoethylamino)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is sourced from PubChem (CID 66966089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).