N'-tert-butyl-N-(1,2,4-oxadiazol-3-ylmethyl)ethane-1,2-diamine

C9H18N4O — CID 106392759

IUPACN'-tert-butyl-N-(1,2,4-oxadiazol-3-ylmethyl)ethane-1,2-diamine
SMILESCC(C)(C)NCCNCc1ncon1
InChIInChI=1S/C9H18N4O/c1-9(2,3)12-5-4-10-6-8-11-7-14-13-8/h7,10,12H,4-6H2,1-3H3
InChIKeyDZOSGSRTSSFSEL-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.55
Rot. Bonds5

About N'-tert-butyl-N-(1,2,4-oxadiazol-3-ylmethyl)ethane-1,2-diamine

N'-tert-butyl-N-(1,2,4-oxadiazol-3-ylmethyl)ethane-1,2-diamine (PubChem CID 106392759) has the molecular formula C9H18N4O and a molecular weight of 198.27 g/mol. Its IUPAC name is N'-tert-butyl-N-(1,2,4-oxadiazol-3-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-tert-butyl-N-(1,2,4-oxadiazol-3-ylmethyl)ethane-1,2-diamine
PubChem CID106392759
Molecular FormulaC9H18N4O
Molecular Weight198.27 g/mol
Exact Mass198.15
IUPAC NameN'-tert-butyl-N-(1,2,4-oxadiazol-3-ylmethyl)ethane-1,2-diamine
SMILESCC(C)(C)NCCNCc1ncon1
InChIInChI=1S/C9H18N4O/c1-9(2,3)12-5-4-10-6-8-11-7-14-13-8/h7,10,12H,4-6H2,1-3H3
InChIKeyDZOSGSRTSSFSEL-UHFFFAOYSA-N
XLogP0.55
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N-(1,2,4-oxadiazol-3-ylmethyl)ethane-1,2-diamine?
The IUPAC name of N'-tert-butyl-N-(1,2,4-oxadiazol-3-ylmethyl)ethane-1,2-diamine (CID 106392759) is N'-tert-butyl-N-(1,2,4-oxadiazol-3-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-tert-butyl-N-(1,2,4-oxadiazol-3-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for N'-tert-butyl-N-(1,2,4-oxadiazol-3-ylmethyl)ethane-1,2-diamine is CC(C)(C)NCCNCc1ncon1.
What is the InChIKey of N'-tert-butyl-N-(1,2,4-oxadiazol-3-ylmethyl)ethane-1,2-diamine?
The InChIKey is DZOSGSRTSSFSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O/c1-9(2,3)12-5-4-10-6-8-11-7-14-13-8/h7,10,12H,4-6H2,1-3H3.
What are the key properties of N'-tert-butyl-N-(1,2,4-oxadiazol-3-ylmethyl)ethane-1,2-diamine?
N'-tert-butyl-N-(1,2,4-oxadiazol-3-ylmethyl)ethane-1,2-diamine has a molecular weight of 198.27 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-(1,2,4-oxadiazol-3-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 106392759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).