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

C17H17N3O — CID 43525067

IUPAC4-[5-(3-phenylpropyl)-1,2,4-oxadiazol-3-yl]aniline
SMILESNc1ccc(-c2noc(CCCc3ccccc3)n2)cc1
InChIInChI=1S/C17H17N3O/c18-15-11-9-14(10-12-15)17-19-16(21-20-17)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12H,4,7-8,18H2
InChIKeyVVRFWKMMFJBWCX-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.49
Rot. Bonds5

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

4-[5-(3-phenylpropyl)-1,2,4-oxadiazol-3-yl]aniline (PubChem CID 43525067) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[5-(3-phenylpropyl)-1,2,4-oxadiazol-3-yl]aniline.

Molecular Properties

Compound Name4-[5-(3-phenylpropyl)-1,2,4-oxadiazol-3-yl]aniline
PubChem CID43525067
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name4-[5-(3-phenylpropyl)-1,2,4-oxadiazol-3-yl]aniline
SMILESNc1ccc(-c2noc(CCCc3ccccc3)n2)cc1
InChIInChI=1S/C17H17N3O/c18-15-11-9-14(10-12-15)17-19-16(21-20-17)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12H,4,7-8,18H2
InChIKeyVVRFWKMMFJBWCX-UHFFFAOYSA-N
XLogP3.49
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.49
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-[5-(5-phenylpentyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 90091839
4-[5-(5-phenylpentyl)-1,2,4-oxadiazol-3-yl]benzaldehyde
CID 90092140
3-(4-chlorophenyl)-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 874863
5-(3-phenylpropyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 752286
5-pentyl-3-phenyl-1,2,4-oxadiazole
CID 19658049
5-benzyl-3-phenyl-1,2,4-oxadiazole
CID 752274
4-[5-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline
CID 43525086
1-[4-[5-(4-methylpentyl)-1,2,4-oxadiazol-3-yl]phenyl]-N-(4-phenylbutoxy)ethanamine
CID 162755662
N-(2-phenylethyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide
CID 17101225
3-(4-methylphenyl)-5-(3-phenoxypropyl)-1,2,4-oxadiazole
CID 2995458
oxo-bis[3-[[4-[5-(4-phenylbutyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy]phosphanium
CID 90120408
3-(5-benzyl-1,2,4-oxadiazol-3-yl)aniline
CID 43525256

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-phenylpropyl)-1,2,4-oxadiazol-3-yl]aniline?
The IUPAC name of 4-[5-(3-phenylpropyl)-1,2,4-oxadiazol-3-yl]aniline (CID 43525067) is 4-[5-(3-phenylpropyl)-1,2,4-oxadiazol-3-yl]aniline.
What is the SMILES notation for 4-[5-(3-phenylpropyl)-1,2,4-oxadiazol-3-yl]aniline?
The canonical SMILES for 4-[5-(3-phenylpropyl)-1,2,4-oxadiazol-3-yl]aniline is Nc1ccc(-c2noc(CCCc3ccccc3)n2)cc1.
What is the InChIKey of 4-[5-(3-phenylpropyl)-1,2,4-oxadiazol-3-yl]aniline?
The InChIKey is VVRFWKMMFJBWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c18-15-11-9-14(10-12-15)17-19-16(21-20-17)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12H,4,7-8,18H2.
What are the key properties of 4-[5-(3-phenylpropyl)-1,2,4-oxadiazol-3-yl]aniline?
4-[5-(3-phenylpropyl)-1,2,4-oxadiazol-3-yl]aniline has a molecular weight of 279.34 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-phenylpropyl)-1,2,4-oxadiazol-3-yl]aniline is sourced from PubChem (CID 43525067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).