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

C14H19N3O2 — CID 116741125

IUPAC3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCCC(CC)(OC)c1noc(-c2cccc(N)c2)n1
InChIInChI=1S/C14H19N3O2/c1-4-14(5-2,18-3)13-16-12(19-17-13)10-7-6-8-11(15)9-10/h6-9H,4-5,15H2,1-3H3
InChIKeyNEULWFKSJASGOR-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.98
Rot. Bonds5

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

3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 116741125) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID116741125
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCCC(CC)(OC)c1noc(-c2cccc(N)c2)n1
InChIInChI=1S/C14H19N3O2/c1-4-14(5-2,18-3)13-16-12(19-17-13)10-7-6-8-11(15)9-10/h6-9H,4-5,15H2,1-3H3
InChIKeyNEULWFKSJASGOR-UHFFFAOYSA-N
XLogP2.98
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.98
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-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 116781614
[4-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methanamine
CID 116741181
5-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 116741283
[3-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 116740949
3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline
CID 116741164
2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 116741239
4-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106527456
4-methoxy-2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116741295
5-(3-aminophenyl)-1,2,4-oxadiazol-3-amine
CID 65417275
3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
CID 61326505
3-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 116740948
5-chloro-2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 137017728

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 116741125) is 3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]aniline is CCC(CC)(OC)c1noc(-c2cccc(N)c2)n1.
What is the InChIKey of 3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is NEULWFKSJASGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-4-14(5-2,18-3)13-16-12(19-17-13)10-7-6-8-11(15)9-10/h6-9H,4-5,15H2,1-3H3.
What are the key properties of 3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 261.32 g/mol, XLogP of 2.98, 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]aniline is sourced from PubChem (CID 116741125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).