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

C16H16N4O — CID 95909479

IUPAC4-[[5-[(4-aminophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESNc1ccc(Cc2nnc(Cc3ccc(N)cc3)o2)cc1
InChIInChI=1S/C16H16N4O/c17-13-5-1-11(2-6-13)9-15-19-20-16(21-15)10-12-3-7-14(18)8-4-12/h1-8H,9-10,17-18H2
InChIKeyJKFLGEBMZUBOJP-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.42
Rot. Bonds4

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

4-[[5-[(4-aminophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]aniline (PubChem CID 95909479) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-[[5-[(4-aminophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[5-[(4-aminophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]aniline
PubChem CID95909479
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name4-[[5-[(4-aminophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESNc1ccc(Cc2nnc(Cc3ccc(N)cc3)o2)cc1
InChIInChI=1S/C16H16N4O/c17-13-5-1-11(2-6-13)9-15-19-20-16(21-15)10-12-3-7-14(18)8-4-12/h1-8H,9-10,17-18H2
InChIKeyJKFLGEBMZUBOJP-UHFFFAOYSA-N
XLogP2.42
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-aminophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]aniline?
The IUPAC name of 4-[[5-[(4-aminophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]aniline (CID 95909479) is 4-[[5-[(4-aminophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]aniline.
What is the SMILES notation for 4-[[5-[(4-aminophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]aniline?
The canonical SMILES for 4-[[5-[(4-aminophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]aniline is Nc1ccc(Cc2nnc(Cc3ccc(N)cc3)o2)cc1.
What is the InChIKey of 4-[[5-[(4-aminophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]aniline?
The InChIKey is JKFLGEBMZUBOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c17-13-5-1-11(2-6-13)9-15-19-20-16(21-15)10-12-3-7-14(18)8-4-12/h1-8H,9-10,17-18H2.
What are the key properties of 4-[[5-[(4-aminophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]aniline?
4-[[5-[(4-aminophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]aniline has a molecular weight of 280.33 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-aminophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]aniline is sourced from PubChem (CID 95909479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).