N-benzyl-5-butyl-1,3,4-oxadiazol-2-amine

C13H17N3O — CID 75446055

IUPACN-benzyl-5-butyl-1,3,4-oxadiazol-2-amine
SMILESCCCCc1nnc(NCc2ccccc2)o1
InChIInChI=1S/C13H17N3O/c1-2-3-9-12-15-16-13(17-12)14-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,14,16)
InChIKeyQTUJCZLIZADKOA-UHFFFAOYSA-N
MW231.30 g/mol
LogP3.02
Rot. Bonds6

About N-benzyl-5-butyl-1,3,4-oxadiazol-2-amine

N-benzyl-5-butyl-1,3,4-oxadiazol-2-amine (PubChem CID 75446055) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is N-benzyl-5-butyl-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-benzyl-5-butyl-1,3,4-oxadiazol-2-amine
PubChem CID75446055
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC NameN-benzyl-5-butyl-1,3,4-oxadiazol-2-amine
SMILESCCCCc1nnc(NCc2ccccc2)o1
InChIInChI=1S/C13H17N3O/c1-2-3-9-12-15-16-13(17-12)14-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,14,16)
InChIKeyQTUJCZLIZADKOA-UHFFFAOYSA-N
XLogP3.02
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-butyl-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-benzyl-5-butyl-1,3,4-oxadiazol-2-amine (CID 75446055) is N-benzyl-5-butyl-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-benzyl-5-butyl-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-benzyl-5-butyl-1,3,4-oxadiazol-2-amine is CCCCc1nnc(NCc2ccccc2)o1.
What is the InChIKey of N-benzyl-5-butyl-1,3,4-oxadiazol-2-amine?
The InChIKey is QTUJCZLIZADKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-2-3-9-12-15-16-13(17-12)14-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,14,16).
What are the key properties of N-benzyl-5-butyl-1,3,4-oxadiazol-2-amine?
N-benzyl-5-butyl-1,3,4-oxadiazol-2-amine has a molecular weight of 231.30 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-butyl-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 75446055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).