3-[(4-bromo-3,5-dimethylphenoxy)methyl]pyridine-2-carboximidamide

C15H16BrN3O — CID 107724715

IUPAC3-[(4-bromo-3,5-dimethylphenoxy)methyl]pyridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ncccc1COc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C15H16BrN3O/c1-9-6-12(7-10(2)13(9)16)20-8-11-4-3-5-19-14(11)15(17)18/h3-7H,8H2,1-2H3,(H3,17,18)
InChIKeyZOWLSSPOMGYZFR-UHFFFAOYSA-N
MW334.22 g/mol
LogP3.32
Rot. Bonds4

About 3-[(4-bromo-3,5-dimethylphenoxy)methyl]pyridine-2-carboximidamide

3-[(4-bromo-3,5-dimethylphenoxy)methyl]pyridine-2-carboximidamide (PubChem CID 107724715) has the molecular formula C15H16BrN3O and a molecular weight of 334.22 g/mol. Its IUPAC name is 3-[(4-bromo-3,5-dimethylphenoxy)methyl]pyridine-2-carboximidamide.

Molecular Properties

Compound Name3-[(4-bromo-3,5-dimethylphenoxy)methyl]pyridine-2-carboximidamide
PubChem CID107724715
Molecular FormulaC15H16BrN3O
Molecular Weight334.22 g/mol
Exact Mass333.05
IUPAC Name3-[(4-bromo-3,5-dimethylphenoxy)methyl]pyridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ncccc1COc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C15H16BrN3O/c1-9-6-12(7-10(2)13(9)16)20-8-11-4-3-5-19-14(11)15(17)18/h3-7H,8H2,1-2H3,(H3,17,18)
InChIKeyZOWLSSPOMGYZFR-UHFFFAOYSA-N
XLogP3.32
TPSA71.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[(4-chloro-3,5-dimethylphenoxy)methyl]pyridine-2-carboximidamide
CID 62894239
3-[(3,5-dimethylphenoxy)methyl]pyridine-2-carboximidamide
CID 55128216
3-[(3-methylphenoxy)methyl]pyridine-2-carboximidamide
CID 62894051
3-[(4-bromo-2-methylphenoxy)methyl]pyridine-2-carboximidamide
CID 55161907
3-[(3-bromo-5-fluorophenoxy)methyl]pyridine-2-carboximidamide
CID 81331646
3-[(3-bromo-4-fluorophenoxy)methyl]pyridine-2-carboximidamide
CID 83234793
3-[(4-ethylphenoxy)methyl]pyridine-2-carboximidamide
CID 62895772
3-[(2,3,5-trimethylphenoxy)methyl]pyridine-2-carboximidamide
CID 62894235
3-[(2-bromophenoxy)methyl]pyridine-2-carboximidamide
CID 62893374
3-[(2-bromophenyl)methoxymethyl]pyridine-2-carboximidamide
CID 82823385
3-[(3-methylsulfonylphenoxy)methyl]pyridine-2-carboximidamide
CID 62894922
3-[[4-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboximidamide
CID 62893556

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3,5-dimethylphenoxy)methyl]pyridine-2-carboximidamide?
The IUPAC name of 3-[(4-bromo-3,5-dimethylphenoxy)methyl]pyridine-2-carboximidamide (CID 107724715) is 3-[(4-bromo-3,5-dimethylphenoxy)methyl]pyridine-2-carboximidamide.
What is the SMILES notation for 3-[(4-bromo-3,5-dimethylphenoxy)methyl]pyridine-2-carboximidamide?
The canonical SMILES for 3-[(4-bromo-3,5-dimethylphenoxy)methyl]pyridine-2-carboximidamide is [H]/N=C(\N)c1ncccc1COc1cc(C)c(Br)c(C)c1.
What is the InChIKey of 3-[(4-bromo-3,5-dimethylphenoxy)methyl]pyridine-2-carboximidamide?
The InChIKey is ZOWLSSPOMGYZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O/c1-9-6-12(7-10(2)13(9)16)20-8-11-4-3-5-19-14(11)15(17)18/h3-7H,8H2,1-2H3,(H3,17,18).
What are the key properties of 3-[(4-bromo-3,5-dimethylphenoxy)methyl]pyridine-2-carboximidamide?
3-[(4-bromo-3,5-dimethylphenoxy)methyl]pyridine-2-carboximidamide has a molecular weight of 334.22 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3,5-dimethylphenoxy)methyl]pyridine-2-carboximidamide is sourced from PubChem (CID 107724715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).