2-[1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]ethyl]benzene-1,3-diol

C13H17N3O3 — CID 106413806

IUPAC2-[1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]ethyl]benzene-1,3-diol
SMILESCc1nc(CCNC(C)c2c(O)cccc2O)no1
InChIInChI=1S/C13H17N3O3/c1-8(13-10(17)4-3-5-11(13)18)14-7-6-12-15-9(2)19-16-12/h3-5,8,14,17-18H,6-7H2,1-2H3
InChIKeyRLDGUDNMHOKLOG-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.68
Rot. Bonds5

About 2-[1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]ethyl]benzene-1,3-diol

2-[1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]ethyl]benzene-1,3-diol (PubChem CID 106413806) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-[1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]ethyl]benzene-1,3-diol
PubChem CID106413806
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name2-[1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]ethyl]benzene-1,3-diol
SMILESCc1nc(CCNC(C)c2c(O)cccc2O)no1
InChIInChI=1S/C13H17N3O3/c1-8(13-10(17)4-3-5-11(13)18)14-7-6-12-15-9(2)19-16-12/h3-5,8,14,17-18H,6-7H2,1-2H3
InChIKeyRLDGUDNMHOKLOG-UHFFFAOYSA-N
XLogP1.68
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-[1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]ethyl]phenol
CID 104583920
1-(5-methylfuran-2-yl)-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]ethanamine
CID 103931631
1-(2-methoxyphenyl)-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]ethanamine
CID 103931481
2-[1-[2-(4-fluoro-2-methylphenyl)ethylamino]ethyl]benzene-1,3-diol
CID 107711088
N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(1H-pyrazol-5-yl)ethanamine
CID 106413333
2-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]butanoic acid
CID 106416017
2-[1-[2-(5-chlorothiophen-2-yl)ethylamino]ethyl]benzene-1,3-diol
CID 106042146
N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]hexan-2-amine
CID 103931604
5-methyl-2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]ethyl]phenol
CID 114182895
methyl 3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]butanoate
CID 103952281
1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]-2,3-dihydro-1H-inden-4-ol
CID 106413319
1-(2-fluoro-6-methoxyphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 84598501

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]ethyl]benzene-1,3-diol (CID 106413806) is 2-[1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]ethyl]benzene-1,3-diol is Cc1nc(CCNC(C)c2c(O)cccc2O)no1.
What is the InChIKey of 2-[1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]ethyl]benzene-1,3-diol?
The InChIKey is RLDGUDNMHOKLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-8(13-10(17)4-3-5-11(13)18)14-7-6-12-15-9(2)19-16-12/h3-5,8,14,17-18H,6-7H2,1-2H3.
What are the key properties of 2-[1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]ethyl]benzene-1,3-diol?
2-[1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]ethyl]benzene-1,3-diol has a molecular weight of 263.30 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 106413806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).