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

C12H16N4O2 — CID 166635159

IUPAC2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-6-(methylaminomethyl)phenol
SMILESCNCc1cccc(-c2nc(N(C)C)no2)c1O
InChIInChI=1S/C12H16N4O2/c1-13-7-8-5-4-6-9(10(8)17)11-14-12(15-18-11)16(2)3/h4-6,13,17H,7H2,1-3H3
InChIKeyUOVVWGNHHWMBSN-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.23
Rot. Bonds4

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

2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-6-(methylaminomethyl)phenol (PubChem CID 166635159) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-6-(methylaminomethyl)phenol.

Molecular Properties

Compound Name2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-6-(methylaminomethyl)phenol
PubChem CID166635159
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-6-(methylaminomethyl)phenol
SMILESCNCc1cccc(-c2nc(N(C)C)no2)c1O
InChIInChI=1S/C12H16N4O2/c1-13-7-8-5-4-6-9(10(8)17)11-14-12(15-18-11)16(2)3/h4-6,13,17H,7H2,1-3H3
InChIKeyUOVVWGNHHWMBSN-UHFFFAOYSA-N
XLogP1.23
TPSA74.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-6-(methylaminomethyl)phenol?
The IUPAC name of 2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-6-(methylaminomethyl)phenol (CID 166635159) is 2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-6-(methylaminomethyl)phenol.
What is the SMILES notation for 2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-6-(methylaminomethyl)phenol?
The canonical SMILES for 2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-6-(methylaminomethyl)phenol is CNCc1cccc(-c2nc(N(C)C)no2)c1O.
What is the InChIKey of 2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-6-(methylaminomethyl)phenol?
The InChIKey is UOVVWGNHHWMBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-13-7-8-5-4-6-9(10(8)17)11-14-12(15-18-11)16(2)3/h4-6,13,17H,7H2,1-3H3.
What are the key properties of 2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-6-(methylaminomethyl)phenol?
2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-6-(methylaminomethyl)phenol has a molecular weight of 248.29 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-6-(methylaminomethyl)phenol is sourced from PubChem (CID 166635159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).