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

C11H21N3O2 — CID 65094593

IUPAC1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
SMILESCOCCCc1noc(C(N)CC(C)C)n1
InChIInChI=1S/C11H21N3O2/c1-8(2)7-9(12)11-13-10(14-16-11)5-4-6-15-3/h8-9H,4-7,12H2,1-3H3
InChIKeyFCRKXXQVYHPCPH-UHFFFAOYSA-N
MW227.31 g/mol
LogP1.69
Rot. Bonds7

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

1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine (PubChem CID 65094593) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
PubChem CID65094593
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
SMILESCOCCCc1noc(C(N)CC(C)C)n1
InChIInChI=1S/C11H21N3O2/c1-8(2)7-9(12)11-13-10(14-16-11)5-4-6-15-3/h8-9H,4-7,12H2,1-3H3
InChIKeyFCRKXXQVYHPCPH-UHFFFAOYSA-N
XLogP1.69
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 ≤ 51.69
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The IUPAC name of 1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine (CID 65094593) is 1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine.
What is the SMILES notation for 1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The canonical SMILES for 1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine is COCCCc1noc(C(N)CC(C)C)n1.
What is the InChIKey of 1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The InChIKey is FCRKXXQVYHPCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-8(2)7-9(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 1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine has a molecular weight of 227.31 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine is sourced from PubChem (CID 65094593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).