N-(1,3-benzodioxol-5-yl)-5-tert-butyl-1,3,4-oxadiazol-2-amine

C13H15N3O3 — CID 110456272

IUPACN-(1,3-benzodioxol-5-yl)-5-tert-butyl-1,3,4-oxadiazol-2-amine
SMILESCC(C)(C)c1nnc(Nc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C13H15N3O3/c1-13(2,3)11-15-16-12(19-11)14-8-4-5-9-10(6-8)18-7-17-9/h4-6H,7H2,1-3H3,(H,14,16)
InChIKeyXRRVNRFGFBULCC-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.84
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-5-tert-butyl-1,3,4-oxadiazol-2-amine

N-(1,3-benzodioxol-5-yl)-5-tert-butyl-1,3,4-oxadiazol-2-amine (PubChem CID 110456272) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-tert-butyl-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-tert-butyl-1,3,4-oxadiazol-2-amine
PubChem CID110456272
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-tert-butyl-1,3,4-oxadiazol-2-amine
SMILESCC(C)(C)c1nnc(Nc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C13H15N3O3/c1-13(2,3)11-15-16-12(19-11)14-8-4-5-9-10(6-8)18-7-17-9/h4-6H,7H2,1-3H3,(H,14,16)
InChIKeyXRRVNRFGFBULCC-UHFFFAOYSA-N
XLogP2.84
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-(1,3-benzodioxol-5-ylamino)-1,3,4-oxadiazol-2-yl]methyl]phenol
CID 110456282
3-N-(1,3-benzodioxol-5-yl)-5-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965305
6-N-(1,3-benzodioxol-5-yl)-4-N-tert-butyl-2-methylpyrimidine-4,6-diamine
CID 112875985
N-(1,3-benzodioxol-5-yl)-5-(5-nitro-1H-imidazol-4-yl)-1,3,4-oxadiazol-2-amine
CID 135515041
N-(1,3-benzodioxol-5-yl)-5-[2-(pyridin-4-ylmethylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine
CID 11668206
N-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-amine
CID 171115396
N-[(4-tert-butylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 4789444
2-(1,3-benzodioxol-5-ylamino)-2-cyclopropylpropanoic acid
CID 114992485
N-(1,3-benzodioxol-5-yl)-6-hydrazinylpyridin-2-amine
CID 80920460
4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
CID 22542016
4-N-(1,3-benzodioxol-5-yl)-6-(2-tert-butylhydrazinyl)pyrimidine-4,5-diamine
CID 22542184
5-(1,3-benzodioxol-5-ylamino)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3,4-oxadiazole-2-carboxamide
CID 68683834

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-tert-butyl-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-tert-butyl-1,3,4-oxadiazol-2-amine (CID 110456272) is N-(1,3-benzodioxol-5-yl)-5-tert-butyl-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-tert-butyl-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-tert-butyl-1,3,4-oxadiazol-2-amine is CC(C)(C)c1nnc(Nc2ccc3c(c2)OCO3)o1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-tert-butyl-1,3,4-oxadiazol-2-amine?
The InChIKey is XRRVNRFGFBULCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-13(2,3)11-15-16-12(19-11)14-8-4-5-9-10(6-8)18-7-17-9/h4-6H,7H2,1-3H3,(H,14,16).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-tert-butyl-1,3,4-oxadiazol-2-amine?
N-(1,3-benzodioxol-5-yl)-5-tert-butyl-1,3,4-oxadiazol-2-amine has a molecular weight of 261.28 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-tert-butyl-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 110456272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).