2-methyl-5-(5-pentan-2-yl-1,2,4-oxadiazol-3-yl)aniline

C14H19N3O — CID 123988644

IUPAC2-methyl-5-(5-pentan-2-yl-1,2,4-oxadiazol-3-yl)aniline
SMILESCCCC(C)c1nc(-c2ccc(C)c(N)c2)no1
InChIInChI=1S/C14H19N3O/c1-4-5-10(3)14-16-13(17-18-14)11-7-6-9(2)12(15)8-11/h6-8,10H,4-5,15H2,1-3H3
InChIKeyAGTDCOZSZKHWED-UHFFFAOYSA-N
MW245.33 g/mol
LogP3.53
Rot. Bonds4

About 2-methyl-5-(5-pentan-2-yl-1,2,4-oxadiazol-3-yl)aniline

2-methyl-5-(5-pentan-2-yl-1,2,4-oxadiazol-3-yl)aniline (PubChem CID 123988644) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 2-methyl-5-(5-pentan-2-yl-1,2,4-oxadiazol-3-yl)aniline.

Molecular Properties

Compound Name2-methyl-5-(5-pentan-2-yl-1,2,4-oxadiazol-3-yl)aniline
PubChem CID123988644
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name2-methyl-5-(5-pentan-2-yl-1,2,4-oxadiazol-3-yl)aniline
SMILESCCCC(C)c1nc(-c2ccc(C)c(N)c2)no1
InChIInChI=1S/C14H19N3O/c1-4-5-10(3)14-16-13(17-18-14)11-7-6-9(2)12(15)8-11/h6-8,10H,4-5,15H2,1-3H3
InChIKeyAGTDCOZSZKHWED-UHFFFAOYSA-N
XLogP3.53
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 53.53
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

4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile
CID 106523497
4-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685803
3-(6-butoxynaphthalen-2-yl)-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole
CID 145378566
2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine
CID 107916283
2-methyl-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aniline
CID 28539900
3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(2S)-pentan-2-yl]-1,2,4-oxadiazole
CID 145378496
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 81491985
5-hexan-2-yl-3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazole
CID 131981288
(1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 103832498
4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685798
4-[3-(3-amino-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one;ethane
CID 144545200
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 71756178

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(5-pentan-2-yl-1,2,4-oxadiazol-3-yl)aniline?
The IUPAC name of 2-methyl-5-(5-pentan-2-yl-1,2,4-oxadiazol-3-yl)aniline (CID 123988644) is 2-methyl-5-(5-pentan-2-yl-1,2,4-oxadiazol-3-yl)aniline.
What is the SMILES notation for 2-methyl-5-(5-pentan-2-yl-1,2,4-oxadiazol-3-yl)aniline?
The canonical SMILES for 2-methyl-5-(5-pentan-2-yl-1,2,4-oxadiazol-3-yl)aniline is CCCC(C)c1nc(-c2ccc(C)c(N)c2)no1.
What is the InChIKey of 2-methyl-5-(5-pentan-2-yl-1,2,4-oxadiazol-3-yl)aniline?
The InChIKey is AGTDCOZSZKHWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-4-5-10(3)14-16-13(17-18-14)11-7-6-9(2)12(15)8-11/h6-8,10H,4-5,15H2,1-3H3.
What are the key properties of 2-methyl-5-(5-pentan-2-yl-1,2,4-oxadiazol-3-yl)aniline?
2-methyl-5-(5-pentan-2-yl-1,2,4-oxadiazol-3-yl)aniline has a molecular weight of 245.33 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(5-pentan-2-yl-1,2,4-oxadiazol-3-yl)aniline is sourced from PubChem (CID 123988644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).