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

C17H15N3O — CID 78953395

IUPAC4-[5-(2-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline
SMILESNc1ccc(-c2noc(C3CC3c3ccccc3)n2)cc1
InChIInChI=1S/C17H15N3O/c18-13-8-6-12(7-9-13)16-19-17(21-20-16)15-10-14(15)11-4-2-1-3-5-11/h1-9,14-15H,10,18H2
InChIKeyNYBMIAGZVLEQOK-UHFFFAOYSA-N
MW277.33 g/mol
LogP3.59
Rot. Bonds3

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

4-[5-(2-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline (PubChem CID 78953395) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is 4-[5-(2-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline.

Molecular Properties

Compound Name4-[5-(2-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline
PubChem CID78953395
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name4-[5-(2-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline
SMILESNc1ccc(-c2noc(C3CC3c3ccccc3)n2)cc1
InChIInChI=1S/C17H15N3O/c18-13-8-6-12(7-9-13)16-19-17(21-20-16)15-10-14(15)11-4-2-1-3-5-11/h1-9,14-15H,10,18H2
InChIKeyNYBMIAGZVLEQOK-UHFFFAOYSA-N
XLogP3.59
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.59
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

5-[2-(4-chlorophenyl)cyclopropyl]-3-phenyl-1,2,4-oxadiazole
CID 19324469
2-methyl-3-[5-(2-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline
CID 19330699
5-[(1R,2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclopropyl]pyridine-2-sulfonamide
CID 151827727
3-chloro-5-(2-phenylcyclopropyl)-1,2,4-oxadiazole
CID 112572113
3-[5-(2-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525244
2-[(1R,2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)cyclopropyl]-1,3-thiazole-5-sulfonamide
CID 152716425
4-[5-(2,2-dimethylcyclohexyl)-1,2,4-oxadiazol-3-yl]aniline
CID 107180522
3-(1-chloropropyl)-5-(2-phenylcyclopropyl)-1,2,4-oxadiazole
CID 103095703
1-[5-(2-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-ol
CID 103096443
4-[5-(3-phenylpropyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525067
4-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]aniline
CID 133064436
N-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)oxan-4-amine
CID 106474300

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline?
The IUPAC name of 4-[5-(2-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline (CID 78953395) is 4-[5-(2-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline.
What is the SMILES notation for 4-[5-(2-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline?
The canonical SMILES for 4-[5-(2-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline is Nc1ccc(-c2noc(C3CC3c3ccccc3)n2)cc1.
What is the InChIKey of 4-[5-(2-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline?
The InChIKey is NYBMIAGZVLEQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c18-13-8-6-12(7-9-13)16-19-17(21-20-16)15-10-14(15)11-4-2-1-3-5-11/h1-9,14-15H,10,18H2.
What are the key properties of 4-[5-(2-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline?
4-[5-(2-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline has a molecular weight of 277.33 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline is sourced from PubChem (CID 78953395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).