N-ethyl-3-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]butan-2-amine

C12H23N3O2 — CID 65093953

IUPACN-ethyl-3-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCNC(C)C(C)c1nc(CCCOC)no1
InChIInChI=1S/C12H23N3O2/c1-5-13-10(3)9(2)12-14-11(15-17-12)7-6-8-16-4/h9-10,13H,5-8H2,1-4H3
InChIKeyVMQIGTZDZGVHMK-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.75
Rot. Bonds8

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

N-ethyl-3-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 65093953) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is N-ethyl-3-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound NameN-ethyl-3-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID65093953
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC NameN-ethyl-3-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCNC(C)C(C)c1nc(CCCOC)no1
InChIInChI=1S/C12H23N3O2/c1-5-13-10(3)9(2)12-14-11(15-17-12)7-6-8-16-4/h9-10,13H,5-8H2,1-4H3
InChIKeyVMQIGTZDZGVHMK-UHFFFAOYSA-N
XLogP1.75
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.75
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 N-ethyl-3-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of N-ethyl-3-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 65093953) is N-ethyl-3-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for N-ethyl-3-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for N-ethyl-3-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is CCNC(C)C(C)c1nc(CCCOC)no1.
What is the InChIKey of N-ethyl-3-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is VMQIGTZDZGVHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-5-13-10(3)9(2)12-14-11(15-17-12)7-6-8-16-4/h9-10,13H,5-8H2,1-4H3.
What are the key properties of N-ethyl-3-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
N-ethyl-3-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 241.33 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 65093953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).