1-[5-(4-butoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanamine

C14H19N3O2 — CID 61326232

IUPAC1-[5-(4-butoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanamine
SMILESCCCCOc1ccc(-c2nc(C(C)N)no2)cc1
InChIInChI=1S/C14H19N3O2/c1-3-4-9-18-12-7-5-11(6-8-12)14-16-13(10(2)15)17-19-14/h5-8,10H,3-4,9,15H2,1-2H3
InChIKeyIQQXPNQCNILLHQ-UHFFFAOYSA-N
MW261.33 g/mol
LogP2.94
Rot. Bonds6

About 1-[5-(4-butoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanamine

1-[5-(4-butoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanamine (PubChem CID 61326232) has the molecular formula C14H19N3O2 and a molecular weight of 261.33 g/mol. Its IUPAC name is 1-[5-(4-butoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanamine.

Molecular Properties

Compound Name1-[5-(4-butoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanamine
PubChem CID61326232
Molecular FormulaC14H19N3O2
Molecular Weight261.33 g/mol
Exact Mass261.15
IUPAC Name1-[5-(4-butoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanamine
SMILESCCCCOc1ccc(-c2nc(C(C)N)no2)cc1
InChIInChI=1S/C14H19N3O2/c1-3-4-9-18-12-7-5-11(6-8-12)14-16-13(10(2)15)17-19-14/h5-8,10H,3-4,9,15H2,1-2H3
InChIKeyIQQXPNQCNILLHQ-UHFFFAOYSA-N
XLogP2.94
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 52.94
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

5-(4-butoxyphenyl)-3-iodo-1,2,4-oxadiazole
CID 112572237
1-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61326439
5-(4-butoxyphenyl)-3-(chloromethyl)-1,2,4-oxadiazole
CID 28941938
1-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 104635308
5-(4-butoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 63448625
1-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634440
3-(4-heptoxyphenyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole
CID 3095312
1-[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 61323785
2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenoxy]acetic acid
CID 23010469
1-[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 61323780
octyl 4-[5-[4-(4-decoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 102137833
1-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyethanamine
CID 104633581

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-butoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanamine?
The IUPAC name of 1-[5-(4-butoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanamine (CID 61326232) is 1-[5-(4-butoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanamine.
What is the SMILES notation for 1-[5-(4-butoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanamine?
The canonical SMILES for 1-[5-(4-butoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanamine is CCCCOc1ccc(-c2nc(C(C)N)no2)cc1.
What is the InChIKey of 1-[5-(4-butoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanamine?
The InChIKey is IQQXPNQCNILLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-3-4-9-18-12-7-5-11(6-8-12)14-16-13(10(2)15)17-19-14/h5-8,10H,3-4,9,15H2,1-2H3.
What are the key properties of 1-[5-(4-butoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanamine?
1-[5-(4-butoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanamine has a molecular weight of 261.33 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-butoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanamine is sourced from PubChem (CID 61326232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).