5-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2,3-dihydrophthalazine-1,4-dione

C14H19N3O3 — CID 81412198

IUPAC5-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2,3-dihydrophthalazine-1,4-dione
SMILESCCC(C)(CO)CNc1cccc2c(=O)[nH][nH]c(=O)c12
InChIInChI=1S/C14H19N3O3/c1-3-14(2,8-18)7-15-10-6-4-5-9-11(10)13(20)17-16-12(9)19/h4-6,15,18H,3,7-8H2,1-2H3,(H,16,19)(H,17,20)
InChIKeyPAVKAIBOZLVGTL-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.04
Rot. Bonds5

About 5-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2,3-dihydrophthalazine-1,4-dione

5-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2,3-dihydrophthalazine-1,4-dione (PubChem CID 81412198) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 5-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2,3-dihydrophthalazine-1,4-dione.

Molecular Properties

Compound Name5-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2,3-dihydrophthalazine-1,4-dione
PubChem CID81412198
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name5-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2,3-dihydrophthalazine-1,4-dione
SMILESCCC(C)(CO)CNc1cccc2c(=O)[nH][nH]c(=O)c12
InChIInChI=1S/C14H19N3O3/c1-3-14(2,8-18)7-15-10-6-4-5-9-11(10)13(20)17-16-12(9)19/h4-6,15,18H,3,7-8H2,1-2H3,(H,16,19)(H,17,20)
InChIKeyPAVKAIBOZLVGTL-UHFFFAOYSA-N
XLogP1.04
TPSA97.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 5-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2,3-dihydrophthalazine-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(hydroxymethylamino)-2,3-dihydrophthalazine-1,4-dione
CID 11521306
5-(3-methylpentan-2-ylamino)-2,3-dihydrophthalazine-1,4-dione
CID 43201114
3-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2-methylbenzenesulfonamide
CID 81419909
1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-propylurea
CID 110749128
5-(bromoamino)-2,3-dihydrophthalazine-1,4-dione
CID 11586922
5-(propoxyamino)-2,3-dihydrophthalazine-1,4-dione
CID 11557718
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)propane-1-sulfonamide
CID 64592343
5-(1-phenylpropylamino)-2,3-dihydrophthalazine-1,4-dione
CID 43824682
2-[(2-ethylsulfanylanilino)methyl]-2-methylbutan-1-ol
CID 81419212
1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-naphthalen-1-ylurea
CID 27190754
2-methyl-2-[(5,6,7,8-tetrahydronaphthalen-1-ylamino)methyl]butan-1-ol
CID 81411790
ethyl 2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate
CID 81413023

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2,3-dihydrophthalazine-1,4-dione?
The IUPAC name of 5-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2,3-dihydrophthalazine-1,4-dione (CID 81412198) is 5-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2,3-dihydrophthalazine-1,4-dione.
What is the SMILES notation for 5-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2,3-dihydrophthalazine-1,4-dione?
The canonical SMILES for 5-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2,3-dihydrophthalazine-1,4-dione is CCC(C)(CO)CNc1cccc2c(=O)[nH][nH]c(=O)c12.
What is the InChIKey of 5-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2,3-dihydrophthalazine-1,4-dione?
The InChIKey is PAVKAIBOZLVGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-3-14(2,8-18)7-15-10-6-4-5-9-11(10)13(20)17-16-12(9)19/h4-6,15,18H,3,7-8H2,1-2H3,(H,16,19)(H,17,20).
What are the key properties of 5-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2,3-dihydrophthalazine-1,4-dione?
5-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2,3-dihydrophthalazine-1,4-dione has a molecular weight of 277.32 g/mol, XLogP of 1.04, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2,3-dihydrophthalazine-1,4-dione is sourced from PubChem (CID 81412198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).