3-[2-(aminomethyl)-4-methylpentyl]-4H-1,2,4-oxadiazol-5-one

C9H17N3O2 — CID 135409381

IUPAC3-[2-(aminomethyl)-4-methylpentyl]-4H-1,2,4-oxadiazol-5-one
SMILESCC(C)CC(CN)Cc1noc(=O)[nH]1
InChIInChI=1S/C9H17N3O2/c1-6(2)3-7(5-10)4-8-11-9(13)14-12-8/h6-7H,3-5,10H2,1-2H3,(H,11,12,13)
InChIKeyDIQJIIBMCAOLGS-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.53
Rot. Bonds5

About 3-[2-(aminomethyl)-4-methylpentyl]-4H-1,2,4-oxadiazol-5-one

3-[2-(aminomethyl)-4-methylpentyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135409381) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 3-[2-(aminomethyl)-4-methylpentyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-(aminomethyl)-4-methylpentyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135409381
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name3-[2-(aminomethyl)-4-methylpentyl]-4H-1,2,4-oxadiazol-5-one
SMILESCC(C)CC(CN)Cc1noc(=O)[nH]1
InChIInChI=1S/C9H17N3O2/c1-6(2)3-7(5-10)4-8-11-9(13)14-12-8/h6-7H,3-5,10H2,1-2H3,(H,11,12,13)
InChIKeyDIQJIIBMCAOLGS-UHFFFAOYSA-N
XLogP0.53
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[2-(aminomethyl)-4-methylpentyl]-4H-1,2,4-oxadiazol-5-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)-4-methylpentyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[2-(aminomethyl)-4-methylpentyl]-4H-1,2,4-oxadiazol-5-one (CID 135409381) is 3-[2-(aminomethyl)-4-methylpentyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[2-(aminomethyl)-4-methylpentyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[2-(aminomethyl)-4-methylpentyl]-4H-1,2,4-oxadiazol-5-one is CC(C)CC(CN)Cc1noc(=O)[nH]1.
What is the InChIKey of 3-[2-(aminomethyl)-4-methylpentyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is DIQJIIBMCAOLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-6(2)3-7(5-10)4-8-11-9(13)14-12-8/h6-7H,3-5,10H2,1-2H3,(H,11,12,13).
What are the key properties of 3-[2-(aminomethyl)-4-methylpentyl]-4H-1,2,4-oxadiazol-5-one?
3-[2-(aminomethyl)-4-methylpentyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 199.25 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)-4-methylpentyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135409381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).