4-bromo-N'-hydroxy-N-methyl-N-propylbenzenecarboximidamide

C11H15BrN2O — CID 58523310

IUPAC4-bromo-N'-hydroxy-N-methyl-N-propylbenzenecarboximidamide
SMILESCCCN(C)/C(=N/O)c1ccc(Br)cc1
InChIInChI=1S/C11H15BrN2O/c1-3-8-14(2)11(13-15)9-4-6-10(12)7-5-9/h4-7,15H,3,8H2,1-2H3/b13-11+
InChIKeySCOXRFRJQGAVTB-ACCUITESSA-N
MW271.16 g/mol
LogP2.93
Rot. Bonds3

About 4-bromo-N'-hydroxy-N-methyl-N-propylbenzenecarboximidamide

4-bromo-N'-hydroxy-N-methyl-N-propylbenzenecarboximidamide (PubChem CID 58523310) has the molecular formula C11H15BrN2O and a molecular weight of 271.16 g/mol. Its IUPAC name is 4-bromo-N'-hydroxy-N-methyl-N-propylbenzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-N'-hydroxy-N-methyl-N-propylbenzenecarboximidamide
PubChem CID58523310
Molecular FormulaC11H15BrN2O
Molecular Weight271.16 g/mol
Exact Mass270.04
IUPAC Name4-bromo-N'-hydroxy-N-methyl-N-propylbenzenecarboximidamide
SMILESCCCN(C)/C(=N/O)c1ccc(Br)cc1
InChIInChI=1S/C11H15BrN2O/c1-3-8-14(2)11(13-15)9-4-6-10(12)7-5-9/h4-7,15H,3,8H2,1-2H3/b13-11+
InChIKeySCOXRFRJQGAVTB-ACCUITESSA-N
XLogP2.93
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.16
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-bromo-N'-hydroxy-N-methyl-N-propylbenzenecarboximidamide?
The IUPAC name of 4-bromo-N'-hydroxy-N-methyl-N-propylbenzenecarboximidamide (CID 58523310) is 4-bromo-N'-hydroxy-N-methyl-N-propylbenzenecarboximidamide.
What is the SMILES notation for 4-bromo-N'-hydroxy-N-methyl-N-propylbenzenecarboximidamide?
The canonical SMILES for 4-bromo-N'-hydroxy-N-methyl-N-propylbenzenecarboximidamide is CCCN(C)/C(=N/O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N'-hydroxy-N-methyl-N-propylbenzenecarboximidamide?
The InChIKey is SCOXRFRJQGAVTB-ACCUITESSA-N. The full InChI is InChI=1S/C11H15BrN2O/c1-3-8-14(2)11(13-15)9-4-6-10(12)7-5-9/h4-7,15H,3,8H2,1-2H3/b13-11+.
What are the key properties of 4-bromo-N'-hydroxy-N-methyl-N-propylbenzenecarboximidamide?
4-bromo-N'-hydroxy-N-methyl-N-propylbenzenecarboximidamide has a molecular weight of 271.16 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-hydroxy-N-methyl-N-propylbenzenecarboximidamide is sourced from PubChem (CID 58523310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).