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

C13H17N3O — CID 62536700

IUPAC2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESCC(C)(C)c1noc(Cc2ccccc2N)n1
InChIInChI=1S/C13H17N3O/c1-13(2,3)12-15-11(17-16-12)8-9-6-4-5-7-10(9)14/h4-7H,8,14H2,1-3H3
InChIKeyYYVGRCZVLHWQFB-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.54
Rot. Bonds2

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

2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]aniline (PubChem CID 62536700) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]aniline
PubChem CID62536700
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESCC(C)(C)c1noc(Cc2ccccc2N)n1
InChIInChI=1S/C13H17N3O/c1-13(2,3)12-15-11(17-16-12)8-9-6-4-5-7-10(9)14/h4-7H,8,14H2,1-3H3
InChIKeyYYVGRCZVLHWQFB-UHFFFAOYSA-N
XLogP2.54
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]phenol
CID 80740910
2-[5-[(2-aminophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 104827027
2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 62536508
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 62535165
2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 62535937
2-[[3-(2-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 113391089
2-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 81494264
2-[[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 62536135
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methanamine;hydrochloride
CID 46736960
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-phenylethanol
CID 63345170
4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]benzonitrile
CID 113233887
2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65353536

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The IUPAC name of 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]aniline (CID 62536700) is 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]aniline.
What is the SMILES notation for 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The canonical SMILES for 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]aniline is CC(C)(C)c1noc(Cc2ccccc2N)n1.
What is the InChIKey of 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The InChIKey is YYVGRCZVLHWQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-13(2,3)12-15-11(17-16-12)8-9-6-4-5-7-10(9)14/h4-7H,8,14H2,1-3H3.
What are the key properties of 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]aniline has a molecular weight of 231.30 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]aniline is sourced from PubChem (CID 62536700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).