3-methyl-1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine

C14H27N3O2 — CID 55202239

IUPAC3-methyl-1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
SMILESCCCNC(Cc1nc(COCCC)no1)C(C)C
InChIInChI=1S/C14H27N3O2/c1-5-7-15-12(11(3)4)9-14-16-13(17-19-14)10-18-8-6-2/h11-12,15H,5-10H2,1-4H3
InChIKeyHAGNIMTVVVBEGH-UHFFFAOYSA-N
MW269.39 g/mol
LogP2.56
Rot. Bonds10

About 3-methyl-1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine

3-methyl-1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine (PubChem CID 55202239) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 3-methyl-1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine.

Molecular Properties

Compound Name3-methyl-1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
PubChem CID55202239
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC Name3-methyl-1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
SMILESCCCNC(Cc1nc(COCCC)no1)C(C)C
InChIInChI=1S/C14H27N3O2/c1-5-7-15-12(11(3)4)9-14-16-13(17-19-14)10-18-8-6-2/h11-12,15H,5-10H2,1-4H3
InChIKeyHAGNIMTVVVBEGH-UHFFFAOYSA-N
XLogP2.56
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.56
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 3-methyl-1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine?
The IUPAC name of 3-methyl-1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine (CID 55202239) is 3-methyl-1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine.
What is the SMILES notation for 3-methyl-1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine?
The canonical SMILES for 3-methyl-1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine is CCCNC(Cc1nc(COCCC)no1)C(C)C.
What is the InChIKey of 3-methyl-1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine?
The InChIKey is HAGNIMTVVVBEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2/c1-5-7-15-12(11(3)4)9-14-16-13(17-19-14)10-18-8-6-2/h11-12,15H,5-10H2,1-4H3.
What are the key properties of 3-methyl-1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine?
3-methyl-1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine has a molecular weight of 269.39 g/mol, XLogP of 2.56, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine is sourced from PubChem (CID 55202239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).