N-[3-(1,3,4-oxadiazol-2-yl)phenyl]oxepan-4-amine

C14H17N3O2 — CID 65076562

IUPACN-[3-(1,3,4-oxadiazol-2-yl)phenyl]oxepan-4-amine
SMILESc1cc(NC2CCCOCC2)cc(-c2nnco2)c1
InChIInChI=1S/C14H17N3O2/c1-3-11(14-17-15-10-19-14)9-13(4-1)16-12-5-2-7-18-8-6-12/h1,3-4,9-10,12,16H,2,5-8H2
InChIKeyQLCPFMDMZATLBT-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.72
Rot. Bonds3

About N-[3-(1,3,4-oxadiazol-2-yl)phenyl]oxepan-4-amine

N-[3-(1,3,4-oxadiazol-2-yl)phenyl]oxepan-4-amine (PubChem CID 65076562) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is N-[3-(1,3,4-oxadiazol-2-yl)phenyl]oxepan-4-amine.

Molecular Properties

Compound NameN-[3-(1,3,4-oxadiazol-2-yl)phenyl]oxepan-4-amine
PubChem CID65076562
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC NameN-[3-(1,3,4-oxadiazol-2-yl)phenyl]oxepan-4-amine
SMILESc1cc(NC2CCCOCC2)cc(-c2nnco2)c1
InChIInChI=1S/C14H17N3O2/c1-3-11(14-17-15-10-19-14)9-13(4-1)16-12-5-2-7-18-8-6-12/h1,3-4,9-10,12,16H,2,5-8H2
InChIKeyQLCPFMDMZATLBT-UHFFFAOYSA-N
XLogP2.72
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3,4-oxadiazol-2-yl)phenyl]oxepan-4-amine?
The IUPAC name of N-[3-(1,3,4-oxadiazol-2-yl)phenyl]oxepan-4-amine (CID 65076562) is N-[3-(1,3,4-oxadiazol-2-yl)phenyl]oxepan-4-amine.
What is the SMILES notation for N-[3-(1,3,4-oxadiazol-2-yl)phenyl]oxepan-4-amine?
The canonical SMILES for N-[3-(1,3,4-oxadiazol-2-yl)phenyl]oxepan-4-amine is c1cc(NC2CCCOCC2)cc(-c2nnco2)c1.
What is the InChIKey of N-[3-(1,3,4-oxadiazol-2-yl)phenyl]oxepan-4-amine?
The InChIKey is QLCPFMDMZATLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-3-11(14-17-15-10-19-14)9-13(4-1)16-12-5-2-7-18-8-6-12/h1,3-4,9-10,12,16H,2,5-8H2.
What are the key properties of N-[3-(1,3,4-oxadiazol-2-yl)phenyl]oxepan-4-amine?
N-[3-(1,3,4-oxadiazol-2-yl)phenyl]oxepan-4-amine has a molecular weight of 259.31 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3,4-oxadiazol-2-yl)phenyl]oxepan-4-amine is sourced from PubChem (CID 65076562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).