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

C14H19N3O2 — CID 104634440

IUPAC1-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
SMILESCCCOCC(N)c1noc(-c2ccc(C)cc2)n1
InChIInChI=1S/C14H19N3O2/c1-3-8-18-9-12(15)13-16-14(19-17-13)11-6-4-10(2)5-7-11/h4-7,12H,3,8-9,15H2,1-2H3
InChIKeyCMXOUIHSQNSYJJ-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.47
Rot. Bonds6

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

1-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine (PubChem CID 104634440) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine.

Molecular Properties

Compound Name1-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
PubChem CID104634440
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name1-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
SMILESCCCOCC(N)c1noc(-c2ccc(C)cc2)n1
InChIInChI=1S/C14H19N3O2/c1-3-8-18-9-12(15)13-16-14(19-17-13)11-6-4-10(2)5-7-11/h4-7,12H,3,8-9,15H2,1-2H3
InChIKeyCMXOUIHSQNSYJJ-UHFFFAOYSA-N
XLogP2.47
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.47
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 1-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
The IUPAC name of 1-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine (CID 104634440) is 1-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine.
What is the SMILES notation for 1-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
The canonical SMILES for 1-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine is CCCOCC(N)c1noc(-c2ccc(C)cc2)n1.
What is the InChIKey of 1-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
The InChIKey is CMXOUIHSQNSYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-3-8-18-9-12(15)13-16-14(19-17-13)11-6-4-10(2)5-7-11/h4-7,12H,3,8-9,15H2,1-2H3.
What are the key properties of 1-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
1-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine has a molecular weight of 261.32 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine is sourced from PubChem (CID 104634440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).