3-[2-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]aniline

C14H19N3O — CID 115340356

IUPAC3-[2-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]aniline
SMILESCCCCc1noc(CCc2cccc(N)c2)n1
InChIInChI=1S/C14H19N3O/c1-2-3-7-13-16-14(18-17-13)9-8-11-5-4-6-12(15)10-11/h4-6,10H,2-3,7-9,15H2,1H3
InChIKeyJARUSUBQQGHYRM-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.78
Rot. Bonds6

About 3-[2-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]aniline

3-[2-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]aniline (PubChem CID 115340356) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 3-[2-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name3-[2-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]aniline
PubChem CID115340356
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name3-[2-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]aniline
SMILESCCCCc1noc(CCc2cccc(N)c2)n1
InChIInChI=1S/C14H19N3O/c1-2-3-7-13-16-14(18-17-13)9-8-11-5-4-6-12(15)10-11/h4-6,10H,2-3,7-9,15H2,1H3
InChIKeyJARUSUBQQGHYRM-UHFFFAOYSA-N
XLogP2.78
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
The IUPAC name of 3-[2-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]aniline (CID 115340356) is 3-[2-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]aniline.
What is the SMILES notation for 3-[2-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
The canonical SMILES for 3-[2-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]aniline is CCCCc1noc(CCc2cccc(N)c2)n1.
What is the InChIKey of 3-[2-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
The InChIKey is JARUSUBQQGHYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-2-3-7-13-16-14(18-17-13)9-8-11-5-4-6-12(15)10-11/h4-6,10H,2-3,7-9,15H2,1H3.
What are the key properties of 3-[2-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
3-[2-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]aniline has a molecular weight of 245.33 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]aniline is sourced from PubChem (CID 115340356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).