4-[(3-bromophenoxy)methyl]benzenecarboximidamide

C14H13BrN2O — CID 24705552

IUPAC4-[(3-bromophenoxy)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COc2cccc(Br)c2)cc1
InChIInChI=1S/C14H13BrN2O/c15-12-2-1-3-13(8-12)18-9-10-4-6-11(7-5-10)14(16)17/h1-8H,9H2,(H3,16,17)
InChIKeyFCZXVHHIHFVTAS-UHFFFAOYSA-N
MW305.18 g/mol
LogP3.31
Rot. Bonds4

About 4-[(3-bromophenoxy)methyl]benzenecarboximidamide

4-[(3-bromophenoxy)methyl]benzenecarboximidamide (PubChem CID 24705552) has the molecular formula C14H13BrN2O and a molecular weight of 305.18 g/mol. Its IUPAC name is 4-[(3-bromophenoxy)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(3-bromophenoxy)methyl]benzenecarboximidamide
PubChem CID24705552
Molecular FormulaC14H13BrN2O
Molecular Weight305.18 g/mol
Exact Mass304.02
IUPAC Name4-[(3-bromophenoxy)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COc2cccc(Br)c2)cc1
InChIInChI=1S/C14H13BrN2O/c15-12-2-1-3-13(8-12)18-9-10-4-6-11(7-5-10)14(16)17/h1-8H,9H2,(H3,16,17)
InChIKeyFCZXVHHIHFVTAS-UHFFFAOYSA-N
XLogP3.31
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 53.31
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

4-[(3-bromophenoxy)methyl]benzenecarboximidamide;hydrochloride
CID 82253881
4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide;methane
CID 161112303
4-[(3-nitrophenoxy)methyl]benzenecarboximidamide
CID 61032290
4-[[3-[(4-carbamimidoylphenyl)methoxy]-5-methoxyphenoxy]methyl]benzenecarboximidamide
CID 156508325
4-[(3-bromophenoxy)methyl]benzohydrazide
CID 63575146
3-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide
CID 81331398
6-[(3-bromophenyl)methoxy]pyridine-3-carboximidamide
CID 82824834
4-[[3-(2-chloropyrimidin-4-yl)oxyphenoxy]methyl]benzenecarboximidamide
CID 86622898
3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenecarboximidamide
CID 139902633
3-[(3,4-difluorophenyl)methoxy]benzenecarboximidamide
CID 82918831
3-[[3-(4-carbamimidoylphenyl)-5-hydroxyphenyl]methoxy]benzenecarboximidamide
CID 173254483
3-[[3-[(3-carbamimidoylphenoxy)methyl]-5-methylphenyl]methoxy]benzenecarboximidamide;dihydrochloride
CID 156508315

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenoxy)methyl]benzenecarboximidamide?
The IUPAC name of 4-[(3-bromophenoxy)methyl]benzenecarboximidamide (CID 24705552) is 4-[(3-bromophenoxy)methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[(3-bromophenoxy)methyl]benzenecarboximidamide?
The canonical SMILES for 4-[(3-bromophenoxy)methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(COc2cccc(Br)c2)cc1.
What is the InChIKey of 4-[(3-bromophenoxy)methyl]benzenecarboximidamide?
The InChIKey is FCZXVHHIHFVTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O/c15-12-2-1-3-13(8-12)18-9-10-4-6-11(7-5-10)14(16)17/h1-8H,9H2,(H3,16,17).
What are the key properties of 4-[(3-bromophenoxy)methyl]benzenecarboximidamide?
4-[(3-bromophenoxy)methyl]benzenecarboximidamide has a molecular weight of 305.18 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenoxy)methyl]benzenecarboximidamide is sourced from PubChem (CID 24705552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).