3-[(4-bromophenyl)methylamino]-N'-hydroxy-2-phenylpropanimidamide

C16H18BrN3O — CID 77043527

IUPAC3-[(4-bromophenyl)methylamino]-N'-hydroxy-2-phenylpropanimidamide
SMILESNC(=NO)C(CNCc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C16H18BrN3O/c17-14-8-6-12(7-9-14)10-19-11-15(16(18)20-21)13-4-2-1-3-5-13/h1-9,15,19,21H,10-11H2,(H2,18,20)
InChIKeyVPXFBQYZHZMXFF-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.07
Rot. Bonds6

About 3-[(4-bromophenyl)methylamino]-N'-hydroxy-2-phenylpropanimidamide

3-[(4-bromophenyl)methylamino]-N'-hydroxy-2-phenylpropanimidamide (PubChem CID 77043527) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylamino]-N'-hydroxy-2-phenylpropanimidamide.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylamino]-N'-hydroxy-2-phenylpropanimidamide
PubChem CID77043527
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name3-[(4-bromophenyl)methylamino]-N'-hydroxy-2-phenylpropanimidamide
SMILESNC(=NO)C(CNCc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C16H18BrN3O/c17-14-8-6-12(7-9-14)10-19-11-15(16(18)20-21)13-4-2-1-3-5-13/h1-9,15,19,21H,10-11H2,(H2,18,20)
InChIKeyVPXFBQYZHZMXFF-UHFFFAOYSA-N
XLogP3.07
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.07
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

N'-hydroxy-2-phenyl-3-(pyridin-3-ylmethylamino)propanimidamide
CID 77043764
N'-hydroxy-3-[(3-methylphenyl)methylamino]-2-phenylpropanimidamide
CID 77044102
3-[(2-chlorophenyl)methylamino]-N'-hydroxy-2-phenylpropanimidamide
CID 77044130
N'-hydroxy-2-phenyl-3-(prop-2-enylamino)propanimidamide
CID 77043643
3-(but-2-ynylamino)-N'-hydroxy-2-phenylpropanimidamide
CID 113464676
2-[[(3Z)-3-amino-3-hydroxyimino-2-phenylpropyl]amino]ethylurea
CID 83121817
N'-hydroxy-3-[(6-methyl-2-pyridinyl)methylamino]-2-phenylpropanimidamide
CID 77043610
N'-hydroxy-2-phenyl-3-(3,3,3-trifluoropropylamino)propanimidamide
CID 77043819
3-(cyclohexylmethylamino)-N'-hydroxy-2-phenylpropanimidamide
CID 77043811
N'-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]-2-phenylpropanimidamide
CID 107153079
N'-hydroxy-3-[(4-methyl-1,3-thiazol-2-yl)methylamino]-2-phenylpropanimidamide
CID 77043906
3-(2-bromo-4-fluoroanilino)-N'-hydroxy-2-phenylpropanimidamide
CID 77043766

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylamino]-N'-hydroxy-2-phenylpropanimidamide?
The IUPAC name of 3-[(4-bromophenyl)methylamino]-N'-hydroxy-2-phenylpropanimidamide (CID 77043527) is 3-[(4-bromophenyl)methylamino]-N'-hydroxy-2-phenylpropanimidamide.
What is the SMILES notation for 3-[(4-bromophenyl)methylamino]-N'-hydroxy-2-phenylpropanimidamide?
The canonical SMILES for 3-[(4-bromophenyl)methylamino]-N'-hydroxy-2-phenylpropanimidamide is NC(=NO)C(CNCc1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 3-[(4-bromophenyl)methylamino]-N'-hydroxy-2-phenylpropanimidamide?
The InChIKey is VPXFBQYZHZMXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c17-14-8-6-12(7-9-14)10-19-11-15(16(18)20-21)13-4-2-1-3-5-13/h1-9,15,19,21H,10-11H2,(H2,18,20).
What are the key properties of 3-[(4-bromophenyl)methylamino]-N'-hydroxy-2-phenylpropanimidamide?
3-[(4-bromophenyl)methylamino]-N'-hydroxy-2-phenylpropanimidamide has a molecular weight of 348.24 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylamino]-N'-hydroxy-2-phenylpropanimidamide is sourced from PubChem (CID 77043527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).