2-[1-[(4-bromo-3,5-dimethylphenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide

C14H19BrN2O2 — CID 107724638

IUPAC2-[1-[(4-bromo-3,5-dimethylphenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide
SMILESCc1cc(OCC2(C/C(N)=N/O)CC2)cc(C)c1Br
InChIInChI=1S/C14H19BrN2O2/c1-9-5-11(6-10(2)13(9)15)19-8-14(3-4-14)7-12(16)17-18/h5-6,18H,3-4,7-8H2,1-2H3,(H2,16,17)
InChIKeyVJNUAPFEMWHGBE-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.36
Rot. Bonds5

About 2-[1-[(4-bromo-3,5-dimethylphenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide

2-[1-[(4-bromo-3,5-dimethylphenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide (PubChem CID 107724638) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 2-[1-[(4-bromo-3,5-dimethylphenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[1-[(4-bromo-3,5-dimethylphenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide
PubChem CID107724638
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name2-[1-[(4-bromo-3,5-dimethylphenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide
SMILESCc1cc(OCC2(C/C(N)=N/O)CC2)cc(C)c1Br
InChIInChI=1S/C14H19BrN2O2/c1-9-5-11(6-10(2)13(9)15)19-8-14(3-4-14)7-12(16)17-18/h5-6,18H,3-4,7-8H2,1-2H3,(H2,16,17)
InChIKeyVJNUAPFEMWHGBE-UHFFFAOYSA-N
XLogP3.36
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.36
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-bromo-3,5-dimethylphenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[1-[(4-bromo-3,5-dimethylphenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide (CID 107724638) is 2-[1-[(4-bromo-3,5-dimethylphenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[1-[(4-bromo-3,5-dimethylphenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[1-[(4-bromo-3,5-dimethylphenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide is Cc1cc(OCC2(C/C(N)=N/O)CC2)cc(C)c1Br.
What is the InChIKey of 2-[1-[(4-bromo-3,5-dimethylphenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide?
The InChIKey is VJNUAPFEMWHGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-9-5-11(6-10(2)13(9)15)19-8-14(3-4-14)7-12(16)17-18/h5-6,18H,3-4,7-8H2,1-2H3,(H2,16,17).
What are the key properties of 2-[1-[(4-bromo-3,5-dimethylphenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide?
2-[1-[(4-bromo-3,5-dimethylphenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide has a molecular weight of 327.22 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-bromo-3,5-dimethylphenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide is sourced from PubChem (CID 107724638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).