5-[(tert-butylamino)methyl]-N-(2,2-dimethylheptyl)-1,3,4-oxadiazol-2-amine

C16H32N4O — CID 106963397

IUPAC5-[(tert-butylamino)methyl]-N-(2,2-dimethylheptyl)-1,3,4-oxadiazol-2-amine
SMILESCCCCCC(C)(C)CNc1nnc(CNC(C)(C)C)o1
InChIInChI=1S/C16H32N4O/c1-7-8-9-10-16(5,6)12-17-14-20-19-13(21-14)11-18-15(2,3)4/h18H,7-12H2,1-6H3,(H,17,20)
InChIKeyVWMIDHUDUVBGOB-UHFFFAOYSA-N
MW296.46 g/mol
LogP3.98
Rot. Bonds9

About 5-[(tert-butylamino)methyl]-N-(2,2-dimethylheptyl)-1,3,4-oxadiazol-2-amine

5-[(tert-butylamino)methyl]-N-(2,2-dimethylheptyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106963397) has the molecular formula C16H32N4O and a molecular weight of 296.46 g/mol. Its IUPAC name is 5-[(tert-butylamino)methyl]-N-(2,2-dimethylheptyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[(tert-butylamino)methyl]-N-(2,2-dimethylheptyl)-1,3,4-oxadiazol-2-amine
PubChem CID106963397
Molecular FormulaC16H32N4O
Molecular Weight296.46 g/mol
Exact Mass296.26
IUPAC Name5-[(tert-butylamino)methyl]-N-(2,2-dimethylheptyl)-1,3,4-oxadiazol-2-amine
SMILESCCCCCC(C)(C)CNc1nnc(CNC(C)(C)C)o1
InChIInChI=1S/C16H32N4O/c1-7-8-9-10-16(5,6)12-17-14-20-19-13(21-14)11-18-15(2,3)4/h18H,7-12H2,1-6H3,(H,17,20)
InChIKeyVWMIDHUDUVBGOB-UHFFFAOYSA-N
XLogP3.98
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 53.98
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 5-[(tert-butylamino)methyl]-N-(2,2-dimethylheptyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[(tert-butylamino)methyl]-N-(2,2-dimethylheptyl)-1,3,4-oxadiazol-2-amine (CID 106963397) is 5-[(tert-butylamino)methyl]-N-(2,2-dimethylheptyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[(tert-butylamino)methyl]-N-(2,2-dimethylheptyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[(tert-butylamino)methyl]-N-(2,2-dimethylheptyl)-1,3,4-oxadiazol-2-amine is CCCCCC(C)(C)CNc1nnc(CNC(C)(C)C)o1.
What is the InChIKey of 5-[(tert-butylamino)methyl]-N-(2,2-dimethylheptyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is VWMIDHUDUVBGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O/c1-7-8-9-10-16(5,6)12-17-14-20-19-13(21-14)11-18-15(2,3)4/h18H,7-12H2,1-6H3,(H,17,20).
What are the key properties of 5-[(tert-butylamino)methyl]-N-(2,2-dimethylheptyl)-1,3,4-oxadiazol-2-amine?
5-[(tert-butylamino)methyl]-N-(2,2-dimethylheptyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 296.46 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(tert-butylamino)methyl]-N-(2,2-dimethylheptyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106963397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).