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

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Related Compounds

3-propyl-4H-1,2,4-oxadiazol-5-one
CID 170707204
(2S)-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-4-methylpentan-1-amine
CID 104916154
(2S)-2-[[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
CID 104916121
2-[[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]methyl]-4-methylpentan-1-amine
CID 83124915
2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)acetic acid
CID 135421447
2-[6-methyl-2-[4-methyl-2-(2-methylpropyl)pentyl]-4-(2-methylpropyl)heptyl]propane-1,3-diamine
CID 176735461
2-[[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
CID 116741586
tert-butyl N-[(3R)-2,4-dimethyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)pentan-3-yl]carbamate
CID 138719909
potassium 3-methyl-4H-1,2,4-oxadiazol-5-one
CID 136915235
(2S)-2-[[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
CID 107917833
3-[[(1R,2S)-2-(aminomethyl)cyclohexyl]methyl]-4H-1,2,4-oxadiazol-5-one
CID 137083976
4-methyl-2-[(4-methylphenyl)methyl]pentan-1-amine
CID 62505527

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).