3-[(4-bromo-2-methylphenoxy)methyl]benzenecarboximidamide

C15H15BrN2O — CID 63216529

IUPAC3-[(4-bromo-2-methylphenoxy)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(COc2ccc(Br)cc2C)c1
InChIInChI=1S/C15H15BrN2O/c1-10-7-13(16)5-6-14(10)19-9-11-3-2-4-12(8-11)15(17)18/h2-8H,9H2,1H3,(H3,17,18)
InChIKeyBGVCVYZAIATVST-UHFFFAOYSA-N
MW319.20 g/mol
LogP3.62
Rot. Bonds4

About 3-[(4-bromo-2-methylphenoxy)methyl]benzenecarboximidamide

3-[(4-bromo-2-methylphenoxy)methyl]benzenecarboximidamide (PubChem CID 63216529) has the molecular formula C15H15BrN2O and a molecular weight of 319.20 g/mol. Its IUPAC name is 3-[(4-bromo-2-methylphenoxy)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(4-bromo-2-methylphenoxy)methyl]benzenecarboximidamide
PubChem CID63216529
Molecular FormulaC15H15BrN2O
Molecular Weight319.20 g/mol
Exact Mass318.04
IUPAC Name3-[(4-bromo-2-methylphenoxy)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(COc2ccc(Br)cc2C)c1
InChIInChI=1S/C15H15BrN2O/c1-10-7-13(16)5-6-14(10)19-9-11-3-2-4-12(8-11)15(17)18/h2-8H,9H2,1H3,(H3,17,18)
InChIKeyBGVCVYZAIATVST-UHFFFAOYSA-N
XLogP3.62
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(2-methylphenoxy)methyl]benzenecarboximidamide
CID 24701017
3-[(2-methoxy-4-methylphenoxy)methyl]benzenecarboximidamide
CID 24709656
3-[(2,4,6-trimethylphenoxy)methyl]benzenecarboximidamide
CID 61218400
3-[[5-[(3-ethanimidoylphenyl)methoxy]naphthalen-1-yl]oxymethyl]benzenecarboximidamide
CID 143028132
3-[(2-fluoro-5-methylphenoxy)methyl]benzenecarboximidamide
CID 64853652
3-[(4-bromophenyl)methoxymethyl]benzenecarboximidamide;hydrochloride
CID 82253913
3,5-dibromo-4-[(3-carbamimidoylphenyl)methoxy]benzenecarboximidamide
CID 73353685
3-[(2,4-difluorophenoxy)methyl]benzenecarboximidamide
CID 24704765
3-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide
CID 81331398
3-[(4-bromo-2-methylphenoxy)methyl]pyridine-2-carboximidamide
CID 55161907
3-(quinolin-8-yloxymethyl)benzenecarboximidamide;hydrochloride
CID 82253720
3-[(3-ethoxyphenoxy)methyl]benzenecarboximidamide
CID 62336532

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-methylphenoxy)methyl]benzenecarboximidamide?
The IUPAC name of 3-[(4-bromo-2-methylphenoxy)methyl]benzenecarboximidamide (CID 63216529) is 3-[(4-bromo-2-methylphenoxy)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[(4-bromo-2-methylphenoxy)methyl]benzenecarboximidamide?
The canonical SMILES for 3-[(4-bromo-2-methylphenoxy)methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(COc2ccc(Br)cc2C)c1.
What is the InChIKey of 3-[(4-bromo-2-methylphenoxy)methyl]benzenecarboximidamide?
The InChIKey is BGVCVYZAIATVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O/c1-10-7-13(16)5-6-14(10)19-9-11-3-2-4-12(8-11)15(17)18/h2-8H,9H2,1H3,(H3,17,18).
What are the key properties of 3-[(4-bromo-2-methylphenoxy)methyl]benzenecarboximidamide?
3-[(4-bromo-2-methylphenoxy)methyl]benzenecarboximidamide has a molecular weight of 319.20 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-methylphenoxy)methyl]benzenecarboximidamide is sourced from PubChem (CID 63216529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).