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

C14H19N3O2 — CID 116701865

IUPAC3-[2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
SMILESCCC(OC)c1noc(CCc2cccc(N)c2)n1
InChIInChI=1S/C14H19N3O2/c1-3-12(18-2)14-16-13(19-17-14)8-7-10-5-4-6-11(15)9-10/h4-6,9,12H,3,7-8,15H2,1-2H3
InChIKeyNGYVRJZQOYLVBN-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.53
Rot. Bonds6

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

3-[2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline (PubChem CID 116701865) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-[2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline.

Molecular Properties

Compound Name3-[2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
PubChem CID116701865
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name3-[2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
SMILESCCC(OC)c1noc(CCc2cccc(N)c2)n1
InChIInChI=1S/C14H19N3O2/c1-3-12(18-2)14-16-13(19-17-14)8-7-10-5-4-6-11(15)9-10/h4-6,9,12H,3,7-8,15H2,1-2H3
InChIKeyNGYVRJZQOYLVBN-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 115340356
3-[2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 115340260
2-[2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 107273823
N-ethyl-2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 116701643
5-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylpentan-1-amine
CID 116701630
4-[2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 116702947
1-[5-[2-(3-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 62367459
1-[5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 61326237
4-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 80502975
3-[2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 115340180
2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 62652975
4-[2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 116703230

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
The IUPAC name of 3-[2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline (CID 116701865) is 3-[2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline.
What is the SMILES notation for 3-[2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
The canonical SMILES for 3-[2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline is CCC(OC)c1noc(CCc2cccc(N)c2)n1.
What is the InChIKey of 3-[2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
The InChIKey is NGYVRJZQOYLVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-3-12(18-2)14-16-13(19-17-14)8-7-10-5-4-6-11(15)9-10/h4-6,9,12H,3,7-8,15H2,1-2H3.
What are the key properties of 3-[2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
3-[2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline has a molecular weight of 261.32 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline is sourced from PubChem (CID 116701865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).