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

C11H21N3O2 — CID 82688702

IUPAC4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
SMILESCOCCCc1noc(CCC(C)CN)n1
InChIInChI=1S/C11H21N3O2/c1-9(8-12)5-6-11-13-10(14-16-11)4-3-7-15-2/h9H,3-8,12H2,1-2H3
InChIKeyHAIUKFSMLCKVMQ-UHFFFAOYSA-N
MW227.31 g/mol
LogP1.18
Rot. Bonds8

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

4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine (PubChem CID 82688702) 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-1-amine.

Molecular Properties

Compound Name4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
PubChem CID82688702
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
SMILESCOCCCc1noc(CCC(C)CN)n1
InChIInChI=1S/C11H21N3O2/c1-9(8-12)5-6-11-13-10(14-16-11)4-3-7-15-2/h9H,3-8,12H2,1-2H3
InChIKeyHAIUKFSMLCKVMQ-UHFFFAOYSA-N
XLogP1.18
TPSA74.17 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 ≤ 51.18
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 4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The IUPAC name of 4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine (CID 82688702) is 4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine.
What is the SMILES notation for 4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The canonical SMILES for 4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine is COCCCc1noc(CCC(C)CN)n1.
What is the InChIKey of 4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The InChIKey is HAIUKFSMLCKVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-9(8-12)5-6-11-13-10(14-16-11)4-3-7-15-2/h9H,3-8,12H2,1-2H3.
What are the key properties of 4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine has a molecular weight of 227.31 g/mol, XLogP of 1.18, 8 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-1-amine is sourced from PubChem (CID 82688702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).