2-amino-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenol

C13H17N3O3 — CID 116702518

IUPAC2-amino-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCCCC(OC)c1noc(-c2ccc(N)c(O)c2)n1
InChIInChI=1S/C13H17N3O3/c1-3-4-11(18-2)12-15-13(19-16-12)8-5-6-9(14)10(17)7-8/h5-7,11,17H,3-4,14H2,1-2H3
InChIKeyDCFSVNHHMSYDTJ-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.51
Rot. Bonds5

About 2-amino-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenol

2-amino-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 116702518) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-amino-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name2-amino-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenol
PubChem CID116702518
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name2-amino-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCCCC(OC)c1noc(-c2ccc(N)c(O)c2)n1
InChIInChI=1S/C13H17N3O3/c1-3-4-11(18-2)12-15-13(19-16-12)8-5-6-9(14)10(17)7-8/h5-7,11,17H,3-4,14H2,1-2H3
InChIKeyDCFSVNHHMSYDTJ-UHFFFAOYSA-N
XLogP2.51
TPSA94.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116702452
2-bromo-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107813831
4-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136983312
5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811752
3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 116704839
4-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylphenol
CID 136751285
5-chloro-2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116702480
2-[4-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]anilino]ethanol
CID 116702620
2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline
CID 116702670
5-ethyl-3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 116702712
3-(1-methoxybutyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-oxadiazole
CID 154760139
4-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrazol-5-amine
CID 116702488

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 2-amino-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenol (CID 116702518) is 2-amino-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 2-amino-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 2-amino-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenol is CCCC(OC)c1noc(-c2ccc(N)c(O)c2)n1.
What is the InChIKey of 2-amino-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is DCFSVNHHMSYDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-3-4-11(18-2)12-15-13(19-16-12)8-5-6-9(14)10(17)7-8/h5-7,11,17H,3-4,14H2,1-2H3.
What are the key properties of 2-amino-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenol?
2-amino-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 263.30 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 116702518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).