3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine

C21H33N3O — CID 164517202

IUPAC3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCCCCCCCCCCc1ccc(-c2noc(CCCN)n2)cc1
InChIInChI=1S/C21H33N3O/c1-2-3-4-5-6-7-8-9-11-18-13-15-19(16-14-18)21-23-20(25-24-21)12-10-17-22/h13-16H,2-12,17,22H2,1H3
InChIKeyVLTITRMWGPJCFJ-UHFFFAOYSA-N
MW343.52 g/mol
LogP5.31
Rot. Bonds13

About 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine

3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine (PubChem CID 164517202) has the molecular formula C21H33N3O and a molecular weight of 343.52 g/mol. Its IUPAC name is 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine.

Molecular Properties

Compound Name3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
PubChem CID164517202
Molecular FormulaC21H33N3O
Molecular Weight343.52 g/mol
Exact Mass343.26
IUPAC Name3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCCCCCCCCCCc1ccc(-c2noc(CCCN)n2)cc1
InChIInChI=1S/C21H33N3O/c1-2-3-4-5-6-7-8-9-11-18-13-15-19(16-14-18)21-23-20(25-24-21)12-10-17-22/h13-16H,2-12,17,22H2,1H3
InChIKeyVLTITRMWGPJCFJ-UHFFFAOYSA-N
XLogP5.31
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.52
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The IUPAC name of 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine (CID 164517202) is 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine.
What is the SMILES notation for 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The canonical SMILES for 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine is CCCCCCCCCCc1ccc(-c2noc(CCCN)n2)cc1.
What is the InChIKey of 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The InChIKey is VLTITRMWGPJCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O/c1-2-3-4-5-6-7-8-9-11-18-13-15-19(16-14-18)21-23-20(25-24-21)12-10-17-22/h13-16H,2-12,17,22H2,1H3.
What are the key properties of 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine has a molecular weight of 343.52 g/mol, XLogP of 5.31, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine is sourced from PubChem (CID 164517202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).