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

C13H25N3O2 — CID 63350881

IUPAC3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
SMILESCCCNC(C)C(C)c1nc(COCCC)no1
InChIInChI=1S/C13H25N3O2/c1-5-7-14-11(4)10(3)13-15-12(16-18-13)9-17-8-6-2/h10-11,14H,5-9H2,1-4H3
InChIKeyAAJVPDNFVWSKKA-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.49
Rot. Bonds9

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

3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine (PubChem CID 63350881) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine.

Molecular Properties

Compound Name3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
PubChem CID63350881
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Name3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
SMILESCCCNC(C)C(C)c1nc(COCCC)no1
InChIInChI=1S/C13H25N3O2/c1-5-7-14-11(4)10(3)13-15-12(16-18-13)9-17-8-6-2/h10-11,14H,5-9H2,1-4H3
InChIKeyAAJVPDNFVWSKKA-UHFFFAOYSA-N
XLogP2.49
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.49
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

N-ethyl-3-(3-propyl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 63348667
2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-3-amine
CID 55220796
N-propyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 103476863
5-(diethoxymethyl)-3-(propoxymethyl)-1,2,4-oxadiazole
CID 55243254
3-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 116733060
(1S)-3-methyl-1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104880958
3-(propoxymethyl)-N-propyl-1,2,4-oxadiazol-5-amine
CID 62594300
3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 63351206
N-ethyl-3-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65093953
cyclopropyl-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 62696516
3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-propylpentan-2-amine
CID 103151073
3-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-4-methyl-N-propylpentan-2-amine
CID 65093849

Frequently Asked Questions

What is the IUPAC name of 3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine?
The IUPAC name of 3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine (CID 63350881) is 3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine.
What is the SMILES notation for 3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine?
The canonical SMILES for 3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine is CCCNC(C)C(C)c1nc(COCCC)no1.
What is the InChIKey of 3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine?
The InChIKey is AAJVPDNFVWSKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-5-7-14-11(4)10(3)13-15-12(16-18-13)9-17-8-6-2/h10-11,14H,5-9H2,1-4H3.
What are the key properties of 3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine?
3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine has a molecular weight of 255.36 g/mol, XLogP of 2.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine is sourced from PubChem (CID 63350881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).