3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline

C16H23N3O2 — CID 116741164

IUPAC3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline
SMILESCCC(CC)(OC)c1noc(-c2cc(N)cc(C)c2C)n1
InChIInChI=1S/C16H23N3O2/c1-6-16(7-2,20-5)15-18-14(21-19-15)13-9-12(17)8-10(3)11(13)4/h8-9H,6-7,17H2,1-5H3
InChIKeyBMPJYAXZPWFERC-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.60
Rot. Bonds5

About 3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline

3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline (PubChem CID 116741164) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline.

Molecular Properties

Compound Name3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline
PubChem CID116741164
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline
SMILESCCC(CC)(OC)c1noc(-c2cc(N)cc(C)c2C)n1
InChIInChI=1S/C16H23N3O2/c1-6-16(7-2,20-5)15-18-14(21-19-15)13-9-12(17)8-10(3)11(13)4/h8-9H,6-7,17H2,1-5H3
InChIKeyBMPJYAXZPWFERC-UHFFFAOYSA-N
XLogP3.60
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.60
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

3-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline
CID 116740359
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylaniline
CID 63019293
3-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline
CID 63891693
4-methoxy-2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116741295
3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116741125
3,4-dimethyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)aniline
CID 63021546
3,4-dimethyl-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63019469
3-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 116740948
3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4,5-dimethylaniline
CID 55229788
5-chloro-2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 137017728
3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline
CID 65133341
5-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 116741283

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline?
The IUPAC name of 3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline (CID 116741164) is 3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline.
What is the SMILES notation for 3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline?
The canonical SMILES for 3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline is CCC(CC)(OC)c1noc(-c2cc(N)cc(C)c2C)n1.
What is the InChIKey of 3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline?
The InChIKey is BMPJYAXZPWFERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-6-16(7-2,20-5)15-18-14(21-19-15)13-9-12(17)8-10(3)11(13)4/h8-9H,6-7,17H2,1-5H3.
What are the key properties of 3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline?
3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline has a molecular weight of 289.38 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline is sourced from PubChem (CID 116741164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).