2-[1-[(5-bromo-2-chloroanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide

C12H15BrClN3O — CID 77070556

IUPAC2-[1-[(5-bromo-2-chloroanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide
SMILESNC(CC1(CNc2cc(Br)ccc2Cl)CC1)=NO
InChIInChI=1S/C12H15BrClN3O/c13-8-1-2-9(14)10(5-8)16-7-12(3-4-12)6-11(15)17-18/h1-2,5,16,18H,3-4,6-7H2,(H2,15,17)
InChIKeyJGWHSZGGJVOCGF-UHFFFAOYSA-N
MW332.63 g/mol
LogP3.43
Rot. Bonds5

About 2-[1-[(5-bromo-2-chloroanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide

2-[1-[(5-bromo-2-chloroanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide (PubChem CID 77070556) has the molecular formula C12H15BrClN3O and a molecular weight of 332.63 g/mol. Its IUPAC name is 2-[1-[(5-bromo-2-chloroanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[1-[(5-bromo-2-chloroanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide
PubChem CID77070556
Molecular FormulaC12H15BrClN3O
Molecular Weight332.63 g/mol
Exact Mass331.01
IUPAC Name2-[1-[(5-bromo-2-chloroanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide
SMILESNC(CC1(CNc2cc(Br)ccc2Cl)CC1)=NO
InChIInChI=1S/C12H15BrClN3O/c13-8-1-2-9(14)10(5-8)16-7-12(3-4-12)6-11(15)17-18/h1-2,5,16,18H,3-4,6-7H2,(H2,15,17)
InChIKeyJGWHSZGGJVOCGF-UHFFFAOYSA-N
XLogP3.43
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.63
LogP ≤ 53.43
H-Bond Donors ≤ 53
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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Related Compounds

2-[1-[[4-chloro-2-(trifluoromethyl)anilino]methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77071797
2-[1-[(3-bromo-5-methylanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 107584109
N'-hydroxy-2-[1-[(2,3,4-trifluoroanilino)methyl]cyclopropyl]ethanimidamide
CID 77071786
2-[1-[(2,6-dimethylanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77070554
2-[1-[(2,5-dimethoxyanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77071796
2-(5-bromo-2-chloroanilino)acetamide
CID 62914883
N'-hydroxy-2-[1-[(3-iodoanilino)methyl]cyclopropyl]ethanimidamide
CID 77071007
2-[1-[(5-bromo-2-fluorophenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 114673616
2-[1-[[(3-chloro-4-fluorophenyl)methylamino]methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77070910
2-[1-[(4-ethylanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77070600
2-[1-[(2,5-dichlorophenoxy)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77070577
N-(5-bromo-2-chlorophenyl)-N',N'-dimethylethane-1,2-diamine
CID 62914885

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-bromo-2-chloroanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[1-[(5-bromo-2-chloroanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide (CID 77070556) is 2-[1-[(5-bromo-2-chloroanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[1-[(5-bromo-2-chloroanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[1-[(5-bromo-2-chloroanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide is NC(CC1(CNc2cc(Br)ccc2Cl)CC1)=NO.
What is the InChIKey of 2-[1-[(5-bromo-2-chloroanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide?
The InChIKey is JGWHSZGGJVOCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClN3O/c13-8-1-2-9(14)10(5-8)16-7-12(3-4-12)6-11(15)17-18/h1-2,5,16,18H,3-4,6-7H2,(H2,15,17).
What are the key properties of 2-[1-[(5-bromo-2-chloroanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide?
2-[1-[(5-bromo-2-chloroanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide has a molecular weight of 332.63 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-bromo-2-chloroanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide is sourced from PubChem (CID 77070556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).