2-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine

C11H21N3O2 — CID 65221941

IUPAC2-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
SMILESCOCCCc1noc(C(CN)C(C)C)n1
InChIInChI=1S/C11H21N3O2/c1-8(2)9(7-12)11-13-10(14-16-11)5-4-6-15-3/h8-9H,4-7,12H2,1-3H3
InChIKeyLUFBTPZIDZIEPN-UHFFFAOYSA-N
MW227.31 g/mol
LogP1.35
Rot. Bonds7

About 2-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine

2-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine (PubChem CID 65221941) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 2-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
PubChem CID65221941
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name2-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
SMILESCOCCCc1noc(C(CN)C(C)C)n1
InChIInChI=1S/C11H21N3O2/c1-8(2)9(7-12)11-13-10(14-16-11)5-4-6-15-3/h8-9H,4-7,12H2,1-3H3
InChIKeyLUFBTPZIDZIEPN-UHFFFAOYSA-N
XLogP1.35
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66264295
(1R)-1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899466
1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 65094593
3-methyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 79953254
2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 65221685
3-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 65222613
4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 82688702
3-methyl-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 65222594
2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 65222089
N-ethyl-3-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65093953
3-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-4-methyl-N-propylpentan-2-amine
CID 65093849
3-methyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 103472728

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The IUPAC name of 2-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine (CID 65221941) is 2-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine.
What is the SMILES notation for 2-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The canonical SMILES for 2-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine is COCCCc1noc(C(CN)C(C)C)n1.
What is the InChIKey of 2-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The InChIKey is LUFBTPZIDZIEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-8(2)9(7-12)11-13-10(14-16-11)5-4-6-15-3/h8-9H,4-7,12H2,1-3H3.
What are the key properties of 2-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
2-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine has a molecular weight of 227.31 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine is sourced from PubChem (CID 65221941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).