4-[2-(4-bromoanilino)ethoxy]-N'-hydroxybenzenecarboximidamide

C15H16BrN3O2 — CID 77026728

IUPAC4-[2-(4-bromoanilino)ethoxy]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(OCCNc2ccc(Br)cc2)cc1
InChIInChI=1S/C15H16BrN3O2/c16-12-3-5-13(6-4-12)18-9-10-21-14-7-1-11(2-8-14)15(17)19-20/h1-8,18,20H,9-10H2,(H2,17,19)
InChIKeyMFYXHJXMJBENPF-UHFFFAOYSA-N
MW350.22 g/mol
LogP3.03
Rot. Bonds6

About 4-[2-(4-bromoanilino)ethoxy]-N'-hydroxybenzenecarboximidamide

4-[2-(4-bromoanilino)ethoxy]-N'-hydroxybenzenecarboximidamide (PubChem CID 77026728) has the molecular formula C15H16BrN3O2 and a molecular weight of 350.22 g/mol. Its IUPAC name is 4-[2-(4-bromoanilino)ethoxy]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[2-(4-bromoanilino)ethoxy]-N'-hydroxybenzenecarboximidamide
PubChem CID77026728
Molecular FormulaC15H16BrN3O2
Molecular Weight350.22 g/mol
Exact Mass349.04
IUPAC Name4-[2-(4-bromoanilino)ethoxy]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(OCCNc2ccc(Br)cc2)cc1
InChIInChI=1S/C15H16BrN3O2/c16-12-3-5-13(6-4-12)18-9-10-21-14-7-1-11(2-8-14)15(17)19-20/h1-8,18,20H,9-10H2,(H2,17,19)
InChIKeyMFYXHJXMJBENPF-UHFFFAOYSA-N
XLogP3.03
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]propoxy]benzenecarboximidamide
CID 5480201
N'-hydroxy-4-[2-(3-hydroxypropylamino)ethoxy]benzenecarboximidamide
CID 77029004
N'-hydroxy-4-[2-(3,3,3-trifluoropropoxy)ethoxy]benzenecarboximidamide
CID 82954695
4-butoxy-N'-hydroxybenzenecarboximidamide
CID 2255598
4-[2-(2-ethoxyethylamino)ethoxy]-N'-hydroxybenzenecarboximidamide
CID 77025374
N'-hydroxy-4-[2-(2-methylsulfonylethylamino)ethoxy]benzenecarboximidamide
CID 77025497
4-(5-fluoropentoxy)-N'-hydroxybenzenecarboximidamide
CID 114280249
N'-hydroxy-4-[[4-(N'-hydroxycarbamimidoyl)phenoxy]methoxy]benzenecarboximidamide
CID 123536479
N'-hydroxy-4-[2-(3-methylbutylamino)ethoxy]benzenecarboximidamide
CID 77025462
4-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]butanamide
CID 77027995
N'-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]benzenecarboximidamide
CID 61301378
N'-hydroxy-4-(4,4,4-trifluorobutoxy)benzenecarboximidamide
CID 113326452

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromoanilino)ethoxy]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[2-(4-bromoanilino)ethoxy]-N'-hydroxybenzenecarboximidamide (CID 77026728) is 4-[2-(4-bromoanilino)ethoxy]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[2-(4-bromoanilino)ethoxy]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[2-(4-bromoanilino)ethoxy]-N'-hydroxybenzenecarboximidamide is NC(=NO)c1ccc(OCCNc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[2-(4-bromoanilino)ethoxy]-N'-hydroxybenzenecarboximidamide?
The InChIKey is MFYXHJXMJBENPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2/c16-12-3-5-13(6-4-12)18-9-10-21-14-7-1-11(2-8-14)15(17)19-20/h1-8,18,20H,9-10H2,(H2,17,19).
What are the key properties of 4-[2-(4-bromoanilino)ethoxy]-N'-hydroxybenzenecarboximidamide?
4-[2-(4-bromoanilino)ethoxy]-N'-hydroxybenzenecarboximidamide has a molecular weight of 350.22 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromoanilino)ethoxy]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77026728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).