4-methoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline

C16H15N3O2 — CID 4912772

IUPAC4-methoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
SMILESCOc1ccc(NCc2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C16H15N3O2/c1-20-14-9-7-13(8-10-14)17-11-15-18-19-16(21-15)12-5-3-2-4-6-12/h2-10,17H,11H2,1H3
InChIKeyTYWUEVFGMABNFV-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.36
Rot. Bonds5

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

4-methoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline (PubChem CID 4912772) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 4-methoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-methoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
PubChem CID4912772
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name4-methoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
SMILESCOc1ccc(NCc2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C16H15N3O2/c1-20-14-9-7-13(8-10-14)17-11-15-18-19-16(21-15)12-5-3-2-4-6-12/h2-10,17H,11H2,1H3
InChIKeyTYWUEVFGMABNFV-UHFFFAOYSA-N
XLogP3.36
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The IUPAC name of 4-methoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline (CID 4912772) is 4-methoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline.
What is the SMILES notation for 4-methoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The canonical SMILES for 4-methoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline is COc1ccc(NCc2nnc(-c3ccccc3)o2)cc1.
What is the InChIKey of 4-methoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The InChIKey is TYWUEVFGMABNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-20-14-9-7-13(8-10-14)17-11-15-18-19-16(21-15)12-5-3-2-4-6-12/h2-10,17H,11H2,1H3.
What are the key properties of 4-methoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
4-methoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline has a molecular weight of 281.32 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline is sourced from PubChem (CID 4912772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).