2-(4-bromo-2-propan-2-ylphenoxy)-6-methylpyridine-4-carboximidamide

C16H18BrN3O — CID 114769377

IUPAC2-(4-bromo-2-propan-2-ylphenoxy)-6-methylpyridine-4-carboximidamide
SMILES[H]/N=C(\N)c1cc(C)nc(Oc2ccc(Br)cc2C(C)C)c1
InChIInChI=1S/C16H18BrN3O/c1-9(2)13-8-12(17)4-5-14(13)21-15-7-11(16(18)19)6-10(3)20-15/h4-9H,1-3H3,(H3,18,19)
InChIKeyDLKGEQOCVAMESB-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.35
Rot. Bonds4

About 2-(4-bromo-2-propan-2-ylphenoxy)-6-methylpyridine-4-carboximidamide

2-(4-bromo-2-propan-2-ylphenoxy)-6-methylpyridine-4-carboximidamide (PubChem CID 114769377) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 2-(4-bromo-2-propan-2-ylphenoxy)-6-methylpyridine-4-carboximidamide.

Molecular Properties

Compound Name2-(4-bromo-2-propan-2-ylphenoxy)-6-methylpyridine-4-carboximidamide
PubChem CID114769377
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name2-(4-bromo-2-propan-2-ylphenoxy)-6-methylpyridine-4-carboximidamide
SMILES[H]/N=C(\N)c1cc(C)nc(Oc2ccc(Br)cc2C(C)C)c1
InChIInChI=1S/C16H18BrN3O/c1-9(2)13-8-12(17)4-5-14(13)21-15-7-11(16(18)19)6-10(3)20-15/h4-9H,1-3H3,(H3,18,19)
InChIKeyDLKGEQOCVAMESB-UHFFFAOYSA-N
XLogP4.35
TPSA71.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.35
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-propan-2-ylphenoxy)-6-methylpyridine-4-carboximidamide?
The IUPAC name of 2-(4-bromo-2-propan-2-ylphenoxy)-6-methylpyridine-4-carboximidamide (CID 114769377) is 2-(4-bromo-2-propan-2-ylphenoxy)-6-methylpyridine-4-carboximidamide.
What is the SMILES notation for 2-(4-bromo-2-propan-2-ylphenoxy)-6-methylpyridine-4-carboximidamide?
The canonical SMILES for 2-(4-bromo-2-propan-2-ylphenoxy)-6-methylpyridine-4-carboximidamide is [H]/N=C(\N)c1cc(C)nc(Oc2ccc(Br)cc2C(C)C)c1.
What is the InChIKey of 2-(4-bromo-2-propan-2-ylphenoxy)-6-methylpyridine-4-carboximidamide?
The InChIKey is DLKGEQOCVAMESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-9(2)13-8-12(17)4-5-14(13)21-15-7-11(16(18)19)6-10(3)20-15/h4-9H,1-3H3,(H3,18,19).
What are the key properties of 2-(4-bromo-2-propan-2-ylphenoxy)-6-methylpyridine-4-carboximidamide?
2-(4-bromo-2-propan-2-ylphenoxy)-6-methylpyridine-4-carboximidamide has a molecular weight of 348.24 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-propan-2-ylphenoxy)-6-methylpyridine-4-carboximidamide is sourced from PubChem (CID 114769377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).