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

C11H13N3O2 — CID 114331900

IUPAC2-[[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]methyl]phenol
SMILESCc1nonc1CNCc1ccccc1O
InChIInChI=1S/C11H13N3O2/c1-8-10(14-16-13-8)7-12-6-9-4-2-3-5-11(9)15/h2-5,12,15H,6-7H2,1H3
InChIKeyVLBRVFPAYINAFS-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.37
Rot. Bonds4

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

2-[[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]methyl]phenol (PubChem CID 114331900) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-[[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]methyl]phenol.

Molecular Properties

Compound Name2-[[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]methyl]phenol
PubChem CID114331900
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name2-[[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]methyl]phenol
SMILESCc1nonc1CNCc1ccccc1O
InChIInChI=1S/C11H13N3O2/c1-8-10(14-16-13-8)7-12-6-9-4-2-3-5-11(9)15/h2-5,12,15H,6-7H2,1H3
InChIKeyVLBRVFPAYINAFS-UHFFFAOYSA-N
XLogP1.37
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]methyl]phenol?
The IUPAC name of 2-[[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]methyl]phenol (CID 114331900) is 2-[[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]methyl]phenol.
What is the SMILES notation for 2-[[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]methyl]phenol?
The canonical SMILES for 2-[[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]methyl]phenol is Cc1nonc1CNCc1ccccc1O.
What is the InChIKey of 2-[[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]methyl]phenol?
The InChIKey is VLBRVFPAYINAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-8-10(14-16-13-8)7-12-6-9-4-2-3-5-11(9)15/h2-5,12,15H,6-7H2,1H3.
What are the key properties of 2-[[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]methyl]phenol?
2-[[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]methyl]phenol has a molecular weight of 219.24 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]methyl]phenol is sourced from PubChem (CID 114331900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).