2-bromo-6-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]phenol

C11H12BrN3O2 — CID 107234134

IUPAC2-bromo-6-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]phenol
SMILESCc1nc(CNCc2cccc(Br)c2O)no1
InChIInChI=1S/C11H12BrN3O2/c1-7-14-10(15-17-7)6-13-5-8-3-2-4-9(12)11(8)16/h2-4,13,16H,5-6H2,1H3
InChIKeyKGPABJNMFGRCJJ-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.14
Rot. Bonds4

About 2-bromo-6-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]phenol

2-bromo-6-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]phenol (PubChem CID 107234134) has the molecular formula C11H12BrN3O2 and a molecular weight of 298.14 g/mol. Its IUPAC name is 2-bromo-6-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]phenol
PubChem CID107234134
Molecular FormulaC11H12BrN3O2
Molecular Weight298.14 g/mol
Exact Mass297.01
IUPAC Name2-bromo-6-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]phenol
SMILESCc1nc(CNCc2cccc(Br)c2O)no1
InChIInChI=1S/C11H12BrN3O2/c1-7-14-10(15-17-7)6-13-5-8-3-2-4-9(12)11(8)16/h2-4,13,16H,5-6H2,1H3
InChIKeyKGPABJNMFGRCJJ-UHFFFAOYSA-N
XLogP2.14
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.14
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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Related Compounds

2-bromo-6-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]phenol
CID 113229764
1-(2-bromo-4-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine
CID 114078725
1-(2-ethoxyphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine
CID 113248221
4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzene-1,3-diol
CID 114078696
1-(3,4-dibromophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine
CID 114078698
N'-hydroxy-2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzenecarboximidamide
CID 106400077
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine
CID 107234132
2-bromo-6-fluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103746575
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine
CID 103721598
2-bromo-6-[[[4-(dimethylamino)phenyl]methylamino]methyl]phenol
CID 61390527
2-(2-hydroxyphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
CID 113238378
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-propan-2-yloxy-3-pyridinyl)methanamine
CID 107911473

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]phenol?
The IUPAC name of 2-bromo-6-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]phenol (CID 107234134) is 2-bromo-6-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]phenol.
What is the SMILES notation for 2-bromo-6-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]phenol?
The canonical SMILES for 2-bromo-6-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]phenol is Cc1nc(CNCc2cccc(Br)c2O)no1.
What is the InChIKey of 2-bromo-6-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]phenol?
The InChIKey is KGPABJNMFGRCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O2/c1-7-14-10(15-17-7)6-13-5-8-3-2-4-9(12)11(8)16/h2-4,13,16H,5-6H2,1H3.
What are the key properties of 2-bromo-6-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]phenol?
2-bromo-6-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]phenol has a molecular weight of 298.14 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]phenol is sourced from PubChem (CID 107234134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).