2,6-ditert-butyl-4-[3-(methylaminomethyl)-1,2,4-oxadiazol-5-yl]phenol

C18H27N3O2 — CID 135474336

IUPAC2,6-ditert-butyl-4-[3-(methylaminomethyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCNCc1noc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1
InChIInChI=1S/C18H27N3O2/c1-17(2,3)12-8-11(9-13(15(12)22)18(4,5)6)16-20-14(10-19-7)21-23-16/h8-9,19,22H,10H2,1-7H3
InChIKeyYZZGLZICFQSGMU-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.76
Rot. Bonds3

About 2,6-ditert-butyl-4-[3-(methylaminomethyl)-1,2,4-oxadiazol-5-yl]phenol

2,6-ditert-butyl-4-[3-(methylaminomethyl)-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 135474336) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[3-(methylaminomethyl)-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[3-(methylaminomethyl)-1,2,4-oxadiazol-5-yl]phenol
PubChem CID135474336
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name2,6-ditert-butyl-4-[3-(methylaminomethyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCNCc1noc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1
InChIInChI=1S/C18H27N3O2/c1-17(2,3)12-8-11(9-13(15(12)22)18(4,5)6)16-20-14(10-19-7)21-23-16/h8-9,19,22H,10H2,1-7H3
InChIKeyYZZGLZICFQSGMU-UHFFFAOYSA-N
XLogP3.76
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[3-(methylaminomethyl)-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[3-(methylaminomethyl)-1,2,4-oxadiazol-5-yl]phenol (CID 135474336) is 2,6-ditert-butyl-4-[3-(methylaminomethyl)-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[3-(methylaminomethyl)-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[3-(methylaminomethyl)-1,2,4-oxadiazol-5-yl]phenol is CNCc1noc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1.
What is the InChIKey of 2,6-ditert-butyl-4-[3-(methylaminomethyl)-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is YZZGLZICFQSGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-17(2,3)12-8-11(9-13(15(12)22)18(4,5)6)16-20-14(10-19-7)21-23-16/h8-9,19,22H,10H2,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-[3-(methylaminomethyl)-1,2,4-oxadiazol-5-yl]phenol?
2,6-ditert-butyl-4-[3-(methylaminomethyl)-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 317.43 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[3-(methylaminomethyl)-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 135474336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).