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

C15H16ClN3O — CID 62894239

IUPAC3-[(4-chloro-3,5-dimethylphenoxy)methyl]pyridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ncccc1COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C15H16ClN3O/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)
InChIKeyYUUFBUPJGJAPAH-UHFFFAOYSA-N
MW289.77 g/mol
LogP3.21
Rot. Bonds4

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

3-[(4-chloro-3,5-dimethylphenoxy)methyl]pyridine-2-carboximidamide (PubChem CID 62894239) has the molecular formula C15H16ClN3O and a molecular weight of 289.77 g/mol. Its IUPAC name is 3-[(4-chloro-3,5-dimethylphenoxy)methyl]pyridine-2-carboximidamide.

Molecular Properties

Compound Name3-[(4-chloro-3,5-dimethylphenoxy)methyl]pyridine-2-carboximidamide
PubChem CID62894239
Molecular FormulaC15H16ClN3O
Molecular Weight289.77 g/mol
Exact Mass289.10
IUPAC Name3-[(4-chloro-3,5-dimethylphenoxy)methyl]pyridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ncccc1COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C15H16ClN3O/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)
InChIKeyYUUFBUPJGJAPAH-UHFFFAOYSA-N
XLogP3.21
TPSA71.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 53.21
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 3-[(4-chloro-3,5-dimethylphenoxy)methyl]pyridine-2-carboximidamide?
The IUPAC name of 3-[(4-chloro-3,5-dimethylphenoxy)methyl]pyridine-2-carboximidamide (CID 62894239) is 3-[(4-chloro-3,5-dimethylphenoxy)methyl]pyridine-2-carboximidamide.
What is the SMILES notation for 3-[(4-chloro-3,5-dimethylphenoxy)methyl]pyridine-2-carboximidamide?
The canonical SMILES for 3-[(4-chloro-3,5-dimethylphenoxy)methyl]pyridine-2-carboximidamide is [H]/N=C(\N)c1ncccc1COc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of 3-[(4-chloro-3,5-dimethylphenoxy)methyl]pyridine-2-carboximidamide?
The InChIKey is YUUFBUPJGJAPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O/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-chloro-3,5-dimethylphenoxy)methyl]pyridine-2-carboximidamide?
3-[(4-chloro-3,5-dimethylphenoxy)methyl]pyridine-2-carboximidamide has a molecular weight of 289.77 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3,5-dimethylphenoxy)methyl]pyridine-2-carboximidamide is sourced from PubChem (CID 62894239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).