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

C14H18FN3O2 — CID 104634413

IUPAC1-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
SMILESCCCOCC(N)c1noc(-c2cc(C)ccc2F)n1
InChIInChI=1S/C14H18FN3O2/c1-3-6-19-8-12(16)13-17-14(20-18-13)10-7-9(2)4-5-11(10)15/h4-5,7,12H,3,6,8,16H2,1-2H3
InChIKeyJWNICJQJWKBIMU-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.61
Rot. Bonds6

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

1-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine (PubChem CID 104634413) has the molecular formula C14H18FN3O2 and a molecular weight of 279.31 g/mol. Its IUPAC name is 1-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine.

Molecular Properties

Compound Name1-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
PubChem CID104634413
Molecular FormulaC14H18FN3O2
Molecular Weight279.31 g/mol
Exact Mass279.14
IUPAC Name1-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
SMILESCCCOCC(N)c1noc(-c2cc(C)ccc2F)n1
InChIInChI=1S/C14H18FN3O2/c1-3-6-19-8-12(16)13-17-14(20-18-13)10-7-9(2)4-5-11(10)15/h4-5,7,12H,3,6,8,16H2,1-2H3
InChIKeyJWNICJQJWKBIMU-UHFFFAOYSA-N
XLogP2.61
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.61
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

1-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 62509633
1-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634440
1-[5-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634275
1-[5-(3-chloro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634300
1-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634361
1-[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634394
1-[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 107974498
1-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634360
1-[5-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634479
1-(2-fluoro-5-methylphenyl)-2-propoxyethanamine
CID 62789887
1-[5-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634412
1-[5-(1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634363

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
The IUPAC name of 1-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine (CID 104634413) is 1-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine.
What is the SMILES notation for 1-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
The canonical SMILES for 1-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine is CCCOCC(N)c1noc(-c2cc(C)ccc2F)n1.
What is the InChIKey of 1-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
The InChIKey is JWNICJQJWKBIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2/c1-3-6-19-8-12(16)13-17-14(20-18-13)10-7-9(2)4-5-11(10)15/h4-5,7,12H,3,6,8,16H2,1-2H3.
What are the key properties of 1-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
1-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine has a molecular weight of 279.31 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine is sourced from PubChem (CID 104634413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).