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

C13H17N3O2 — CID 113391089

IUPAC2-[[3-(2-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCOC(C)Cc1noc(Cc2ccccc2N)n1
InChIInChI=1S/C13H17N3O2/c1-9(17-2)7-12-15-13(18-16-12)8-10-5-3-4-6-11(10)14/h3-6,9H,7-8,14H2,1-2H3
InChIKeyVFDVDVKOBBHSIP-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.82
Rot. Bonds5

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

2-[[3-(2-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 113391089) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-[[3-(2-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name2-[[3-(2-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID113391089
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-[[3-(2-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCOC(C)Cc1noc(Cc2ccccc2N)n1
InChIInChI=1S/C13H17N3O2/c1-9(17-2)7-12-15-13(18-16-12)8-10-5-3-4-6-11(10)14/h3-6,9H,7-8,14H2,1-2H3
InChIKeyVFDVDVKOBBHSIP-UHFFFAOYSA-N
XLogP1.82
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.82
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

2-[5-[(2-aminophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 104827027
[2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine
CID 81318498
2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 80740542
1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 115078997
2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 82471879
2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 62536700
2-[3-(2-methoxypropyl)-1,2,4-oxadiazol-5-yl]acetonitrile
CID 106526668
(R)-[3-(2-methoxypropyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 104898781
2-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 61334308
2-[3-(2-methoxypropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136964522
2-[2-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 107273781
2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 62536508

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of 2-[[3-(2-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 113391089) is 2-[[3-(2-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for 2-[[3-(2-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for 2-[[3-(2-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is COC(C)Cc1noc(Cc2ccccc2N)n1.
What is the InChIKey of 2-[[3-(2-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is VFDVDVKOBBHSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9(17-2)7-12-15-13(18-16-12)8-10-5-3-4-6-11(10)14/h3-6,9H,7-8,14H2,1-2H3.
What are the key properties of 2-[[3-(2-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
2-[[3-(2-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 247.30 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 113391089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).