3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]phenol

C14H18N2O3 — CID 116733802

IUPAC3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
SMILESCOC(c1noc(Cc2cccc(O)c2)n1)C(C)C
InChIInChI=1S/C14H18N2O3/c1-9(2)13(18-3)14-15-12(19-16-14)8-10-5-4-6-11(17)7-10/h4-7,9,13,17H,8H2,1-3H3
InChIKeyNHIVTBYBRXWNRS-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.71
Rot. Bonds5

About 3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]phenol

3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]phenol (PubChem CID 116733802) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
PubChem CID116733802
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
SMILESCOC(c1noc(Cc2cccc(O)c2)n1)C(C)C
InChIInChI=1S/C14H18N2O3/c1-9(2)13(18-3)14-15-12(19-16-14)8-10-5-4-6-11(17)7-10/h4-7,9,13,17H,8H2,1-3H3
InChIKeyNHIVTBYBRXWNRS-UHFFFAOYSA-N
XLogP2.71
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 65133331
3-[[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 115078870
4-[2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 116702947
1-[5-[(3-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one
CID 115078829
[3-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 116702892
3-[[5-(2-aminopropyl)-1,2,4-oxadiazol-3-yl]methyl]phenol
CID 115081504
2-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid
CID 116704876
3-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 103084122
4-[(2R)-2-amino-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol
CID 104905819
2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136965239
3-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 63845617
1-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N,4-dimethylpentan-2-amine
CID 116733319

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]phenol?
The IUPAC name of 3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]phenol (CID 116733802) is 3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]phenol.
What is the SMILES notation for 3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]phenol?
The canonical SMILES for 3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]phenol is COC(c1noc(Cc2cccc(O)c2)n1)C(C)C.
What is the InChIKey of 3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]phenol?
The InChIKey is NHIVTBYBRXWNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9(2)13(18-3)14-15-12(19-16-14)8-10-5-4-6-11(17)7-10/h4-7,9,13,17H,8H2,1-3H3.
What are the key properties of 3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]phenol?
3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]phenol has a molecular weight of 262.31 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]phenol is sourced from PubChem (CID 116733802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).