4-[(3-bromophenoxy)methyl]benzenecarboximidamide;hydrochloride

C14H14BrClN2O — CID 82253881

IUPAC4-[(3-bromophenoxy)methyl]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(COc2cccc(Br)c2)cc1
InChIInChI=1S/C14H13BrN2O.ClH/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);1H
InChIKeyIQDGRMZHPLALNK-UHFFFAOYSA-N
MW341.64 g/mol
LogP3.73
Rot. Bonds4

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

4-[(3-bromophenoxy)methyl]benzenecarboximidamide;hydrochloride (PubChem CID 82253881) has the molecular formula C14H14BrClN2O and a molecular weight of 341.64 g/mol. Its IUPAC name is 4-[(3-bromophenoxy)methyl]benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name4-[(3-bromophenoxy)methyl]benzenecarboximidamide;hydrochloride
PubChem CID82253881
Molecular FormulaC14H14BrClN2O
Molecular Weight341.64 g/mol
Exact Mass340.00
IUPAC Name4-[(3-bromophenoxy)methyl]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(COc2cccc(Br)c2)cc1
InChIInChI=1S/C14H13BrN2O.ClH/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);1H
InChIKeyIQDGRMZHPLALNK-UHFFFAOYSA-N
XLogP3.73
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.64
LogP ≤ 53.73
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
CID 24705552
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-[(3-carbamimidoylphenoxy)methyl]-5-methylphenyl]methoxy]benzenecarboximidamide;dihydrochloride
CID 156508315
6-[(3-bromophenyl)methoxy]pyridine-3-carboximidamide
CID 82824834
3-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide
CID 81331398
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

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenoxy)methyl]benzenecarboximidamide;hydrochloride?
The IUPAC name of 4-[(3-bromophenoxy)methyl]benzenecarboximidamide;hydrochloride (CID 82253881) is 4-[(3-bromophenoxy)methyl]benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 4-[(3-bromophenoxy)methyl]benzenecarboximidamide;hydrochloride?
The canonical SMILES for 4-[(3-bromophenoxy)methyl]benzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(COc2cccc(Br)c2)cc1.
What is the InChIKey of 4-[(3-bromophenoxy)methyl]benzenecarboximidamide;hydrochloride?
The InChIKey is IQDGRMZHPLALNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O.ClH/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);1H.
What are the key properties of 4-[(3-bromophenoxy)methyl]benzenecarboximidamide;hydrochloride?
4-[(3-bromophenoxy)methyl]benzenecarboximidamide;hydrochloride has a molecular weight of 341.64 g/mol, XLogP of 3.73, 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;hydrochloride is sourced from PubChem (CID 82253881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).