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

C13H16N4O — CID 144545240

IUPAC2-methyl-5-[5-(1-methylazetidin-3-yl)-1,2,4-oxadiazol-3-yl]aniline
SMILESCc1ccc(-c2noc(C3CN(C)C3)n2)cc1N
InChIInChI=1S/C13H16N4O/c1-8-3-4-9(5-11(8)14)12-15-13(18-16-12)10-6-17(2)7-10/h3-5,10H,6-7,14H2,1-2H3
InChIKeyJOALBBDYEDXEHA-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.66
Rot. Bonds2

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

2-methyl-5-[5-(1-methylazetidin-3-yl)-1,2,4-oxadiazol-3-yl]aniline (PubChem CID 144545240) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 2-methyl-5-[5-(1-methylazetidin-3-yl)-1,2,4-oxadiazol-3-yl]aniline.

Molecular Properties

Compound Name2-methyl-5-[5-(1-methylazetidin-3-yl)-1,2,4-oxadiazol-3-yl]aniline
PubChem CID144545240
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name2-methyl-5-[5-(1-methylazetidin-3-yl)-1,2,4-oxadiazol-3-yl]aniline
SMILESCc1ccc(-c2noc(C3CN(C)C3)n2)cc1N
InChIInChI=1S/C13H16N4O/c1-8-3-4-9(5-11(8)14)12-15-13(18-16-12)10-6-17(2)7-10/h3-5,10H,6-7,14H2,1-2H3
InChIKeyJOALBBDYEDXEHA-UHFFFAOYSA-N
XLogP1.66
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.66
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-methyl-5-[5-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-3-yl]aniline
CID 178051547
1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethenamine
CID 154661036
cis-(1S,3R)-3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 106323699
2-methyl-5-(5-pentan-2-yl-1,2,4-oxadiazol-3-yl)aniline
CID 123988644
(4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 41015909
2-methyl-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aniline
CID 28539900
3-(4-chlorophenyl)-5-[(3R)-1-methylpiperidin-3-yl]-1,2,4-oxadiazole
CID 95276072
(4S)-1-(2,4-dimethylphenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 42585896
3-(3-bromo-4-methylphenyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 107916321
tert-butyl 3-[3-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate
CID 154660611
3-(3-fluoro-4-methylphenyl)-5-[(2S,4S)-2-methylpiperidin-4-yl]-1,2,4-oxadiazole;hydrochloride
CID 120837142
5-cyclopropyl-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,2,4-oxadiazole
CID 155952563

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[5-(1-methylazetidin-3-yl)-1,2,4-oxadiazol-3-yl]aniline?
The IUPAC name of 2-methyl-5-[5-(1-methylazetidin-3-yl)-1,2,4-oxadiazol-3-yl]aniline (CID 144545240) is 2-methyl-5-[5-(1-methylazetidin-3-yl)-1,2,4-oxadiazol-3-yl]aniline.
What is the SMILES notation for 2-methyl-5-[5-(1-methylazetidin-3-yl)-1,2,4-oxadiazol-3-yl]aniline?
The canonical SMILES for 2-methyl-5-[5-(1-methylazetidin-3-yl)-1,2,4-oxadiazol-3-yl]aniline is Cc1ccc(-c2noc(C3CN(C)C3)n2)cc1N.
What is the InChIKey of 2-methyl-5-[5-(1-methylazetidin-3-yl)-1,2,4-oxadiazol-3-yl]aniline?
The InChIKey is JOALBBDYEDXEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-8-3-4-9(5-11(8)14)12-15-13(18-16-12)10-6-17(2)7-10/h3-5,10H,6-7,14H2,1-2H3.
What are the key properties of 2-methyl-5-[5-(1-methylazetidin-3-yl)-1,2,4-oxadiazol-3-yl]aniline?
2-methyl-5-[5-(1-methylazetidin-3-yl)-1,2,4-oxadiazol-3-yl]aniline has a molecular weight of 244.30 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[5-(1-methylazetidin-3-yl)-1,2,4-oxadiazol-3-yl]aniline is sourced from PubChem (CID 144545240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).