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

C11H21N3O2 — CID 65095005

IUPAC4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine
SMILESCOCCCc1noc(CCC(C)(C)N)n1
InChIInChI=1S/C11H21N3O2/c1-11(2,12)7-6-10-13-9(14-16-10)5-4-8-15-3/h4-8,12H2,1-3H3
InChIKeyASCULQCXSPJJBG-UHFFFAOYSA-N
MW227.31 g/mol
LogP1.32
Rot. Bonds7

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

4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine (PubChem CID 65095005) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine.

Molecular Properties

Compound Name4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine
PubChem CID65095005
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine
SMILESCOCCCc1noc(CCC(C)(C)N)n1
InChIInChI=1S/C11H21N3O2/c1-11(2,12)7-6-10-13-9(14-16-10)5-4-8-15-3/h4-8,12H2,1-3H3
InChIKeyASCULQCXSPJJBG-UHFFFAOYSA-N
XLogP1.32
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 ≤ 51.32
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

4-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine
CID 115345411
2-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 65094639
4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 82688702
2-methyl-4-[3-(2-phenoxyethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 62049822
2-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 62472533
4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 65093742
1,1,1-trifluoro-2-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 79797988
4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 65093589
2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 61412753
(1R)-1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899466
2-methyl-4-[3-(oxan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 113391174
2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 62330601

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine?
The IUPAC name of 4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine (CID 65095005) is 4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine.
What is the SMILES notation for 4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine?
The canonical SMILES for 4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine is COCCCc1noc(CCC(C)(C)N)n1.
What is the InChIKey of 4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine?
The InChIKey is ASCULQCXSPJJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-11(2,12)7-6-10-13-9(14-16-10)5-4-8-15-3/h4-8,12H2,1-3H3.
What are the key properties of 4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine?
4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine has a molecular weight of 227.31 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine is sourced from PubChem (CID 65095005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).