1-[5-(3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine

C13H25N3O2 — CID 114212437

IUPAC1-[5-(3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
SMILESCCCOCC(N)c1noc(CCC(C)(C)C)n1
InChIInChI=1S/C13H25N3O2/c1-5-8-17-9-10(14)12-15-11(18-16-12)6-7-13(2,3)4/h10H,5-9,14H2,1-4H3
InChIKeyHWYGYNQTVFWYDX-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.47
Rot. Bonds7

About 1-[5-(3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine

1-[5-(3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine (PubChem CID 114212437) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-[5-(3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine.

Molecular Properties

Compound Name1-[5-(3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
PubChem CID114212437
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Name1-[5-(3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
SMILESCCCOCC(N)c1noc(CCC(C)(C)C)n1
InChIInChI=1S/C13H25N3O2/c1-5-8-17-9-10(14)12-15-11(18-16-12)6-7-13(2,3)4/h10H,5-9,14H2,1-4H3
InChIKeyHWYGYNQTVFWYDX-UHFFFAOYSA-N
XLogP2.47
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[5-(3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-(propan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 113435486
1-[5-(3-methoxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634267
2-ethoxy-1-[5-(2-ethoxyethyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104633999
1-(5-benzyl-1,2,4-oxadiazol-3-yl)-2-propoxyethanamine
CID 104634245
1-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634360
1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634404
2-propoxy-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104634345
2,2-dimethyl-1-[5-(2-propoxyethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 62715829
1-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634320
2-ethoxy-1-(5-heptyl-1,2,4-oxadiazol-3-yl)ethanamine
CID 113435433
1-[5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634387
1-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634478

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
The IUPAC name of 1-[5-(3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine (CID 114212437) is 1-[5-(3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine.
What is the SMILES notation for 1-[5-(3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
The canonical SMILES for 1-[5-(3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine is CCCOCC(N)c1noc(CCC(C)(C)C)n1.
What is the InChIKey of 1-[5-(3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
The InChIKey is HWYGYNQTVFWYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-5-8-17-9-10(14)12-15-11(18-16-12)6-7-13(2,3)4/h10H,5-9,14H2,1-4H3.
What are the key properties of 1-[5-(3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
1-[5-(3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine has a molecular weight of 255.36 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine is sourced from PubChem (CID 114212437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).