4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline

C14H19N3O2 — CID 116740285

IUPAC4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
SMILESCCC(C)(OC)c1noc(-c2ccc(N)c(C)c2)n1
InChIInChI=1S/C14H19N3O2/c1-5-14(3,18-4)13-16-12(19-17-13)10-6-7-11(15)9(2)8-10/h6-8H,5,15H2,1-4H3
InChIKeyXFGQUSVXHZKLBB-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.90
Rot. Bonds4

About 4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline

4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline (PubChem CID 116740285) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline.

Molecular Properties

Compound Name4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
PubChem CID116740285
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
SMILESCCC(C)(OC)c1noc(-c2ccc(N)c(C)c2)n1
InChIInChI=1S/C14H19N3O2/c1-5-14(3,18-4)13-16-12(19-17-13)10-6-7-11(15)9(2)8-10/h6-8H,5,15H2,1-4H3
InChIKeyXFGQUSVXHZKLBB-UHFFFAOYSA-N
XLogP2.90
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.90
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

6-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-1,3-benzothiazol-2-amine
CID 116740303
3-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline
CID 116740359
4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106527236
4-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylphenol
CID 136751308
4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 61412594
2-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]thiophen-3-amine
CID 116740355
2-bromo-4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116704510
4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 116704204
2-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 61325497
4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylphenol
CID 136751304
2-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 137017694
4-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methylaniline
CID 63717575

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline?
The IUPAC name of 4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline (CID 116740285) is 4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline.
What is the SMILES notation for 4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline?
The canonical SMILES for 4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline is CCC(C)(OC)c1noc(-c2ccc(N)c(C)c2)n1.
What is the InChIKey of 4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline?
The InChIKey is XFGQUSVXHZKLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-5-14(3,18-4)13-16-12(19-17-13)10-6-7-11(15)9(2)8-10/h6-8H,5,15H2,1-4H3.
What are the key properties of 4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline?
4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline has a molecular weight of 261.32 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline is sourced from PubChem (CID 116740285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).