3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine

C11H21N3O2 — CID 116702582

IUPAC3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
SMILESCCCC(OC)c1noc(CCCNC)n1
InChIInChI=1S/C11H21N3O2/c1-4-6-9(15-3)11-13-10(16-14-11)7-5-8-12-2/h9,12H,4-8H2,1-3H3
InChIKeyGPWXXNAIXHBIQZ-UHFFFAOYSA-N
MW227.31 g/mol
LogP1.71
Rot. Bonds8

About 3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine

3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine (PubChem CID 116702582) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
PubChem CID116702582
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
SMILESCCCC(OC)c1noc(CCCNC)n1
InChIInChI=1S/C11H21N3O2/c1-4-6-9(15-3)11-13-10(16-14-11)7-5-8-12-2/h9,12H,4-8H2,1-3H3
InChIKeyGPWXXNAIXHBIQZ-UHFFFAOYSA-N
XLogP1.71
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 51.71
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

2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 116702358
1-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-N,3,3-trimethylbutan-2-amine
CID 116733255
3-[3-[cyclohexyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 116743468
2-[2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 107273823
3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 116733247
N-ethyl-2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 116701643
N-[1-cyclopropyl-2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine
CID 116733230
3-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 116743875
3-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-methylpropan-1-amine
CID 43152043
3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 116733235
2-[[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 106483653
4-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine
CID 116701700

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine (CID 116702582) is 3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine is CCCC(OC)c1noc(CCCNC)n1.
What is the InChIKey of 3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine?
The InChIKey is GPWXXNAIXHBIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-4-6-9(15-3)11-13-10(16-14-11)7-5-8-12-2/h9,12H,4-8H2,1-3H3.
What are the key properties of 3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine?
3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine has a molecular weight of 227.31 g/mol, XLogP of 1.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 116702582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).