3-(4-bromoanilino)-N'-hydroxy-3-phenylpropanimidamide

C15H16BrN3O — CID 77026727

IUPAC3-(4-bromoanilino)-N'-hydroxy-3-phenylpropanimidamide
SMILESNC(CC(Nc1ccc(Br)cc1)c1ccccc1)=NO
InChIInChI=1S/C15H16BrN3O/c16-12-6-8-13(9-7-12)18-14(10-15(17)19-20)11-4-2-1-3-5-11/h1-9,14,18,20H,10H2,(H2,17,19)
InChIKeyIIBYZCFAAOAYGK-UHFFFAOYSA-N
MW334.22 g/mol
LogP3.74
Rot. Bonds5

About 3-(4-bromoanilino)-N'-hydroxy-3-phenylpropanimidamide

3-(4-bromoanilino)-N'-hydroxy-3-phenylpropanimidamide (PubChem CID 77026727) has the molecular formula C15H16BrN3O and a molecular weight of 334.22 g/mol. Its IUPAC name is 3-(4-bromoanilino)-N'-hydroxy-3-phenylpropanimidamide.

Molecular Properties

Compound Name3-(4-bromoanilino)-N'-hydroxy-3-phenylpropanimidamide
PubChem CID77026727
Molecular FormulaC15H16BrN3O
Molecular Weight334.22 g/mol
Exact Mass333.05
IUPAC Name3-(4-bromoanilino)-N'-hydroxy-3-phenylpropanimidamide
SMILESNC(CC(Nc1ccc(Br)cc1)c1ccccc1)=NO
InChIInChI=1S/C15H16BrN3O/c16-12-6-8-13(9-7-12)18-14(10-15(17)19-20)11-4-2-1-3-5-11/h1-9,14,18,20H,10H2,(H2,17,19)
InChIKeyIIBYZCFAAOAYGK-UHFFFAOYSA-N
XLogP3.74
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 53.74
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

3-(4-bromoanilino)-1-(4-bromophenyl)-3-phenylpropan-1-one
CID 15731336
3-(3-chloro-5-fluoroanilino)-N'-hydroxy-3-phenylpropanimidamide
CID 107366782
1-(4-bromophenyl)-3-(4-iodoanilino)-3-phenylpropan-1-one
CID 132593966
N'-hydroxy-3-phenyl-3-(propan-2-ylamino)propanimidamide
CID 77026633
3-(4-bromoanilino)-3-(4-bromophenyl)-1-phenylpropan-1-ol
CID 132593927
N'-hydroxy-3-(5-hydroxypentylamino)-3-phenylpropanimidamide
CID 107317928
N'-hydroxy-3-(3-hydroxybutylamino)-3-phenylpropanimidamide
CID 77050252
3-(4-bromophenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one
CID 17384303
(3R)-3-(4-bromoanilino)-3-(4-fluorophenyl)-1-phenylpropan-1-one
CID 2222867
N'-hydroxy-3-phenyl-3-(2-pyridin-2-ylethylamino)propanimidamide
CID 77025730
4-[[(1S)-1-(4-bromophenyl)-3-oxo-3-phenylpropyl]amino]benzoate
CID 2196865
3-(2-chloro-6-methylanilino)-N'-hydroxy-3-phenylpropanimidamide
CID 77120050

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromoanilino)-N'-hydroxy-3-phenylpropanimidamide?
The IUPAC name of 3-(4-bromoanilino)-N'-hydroxy-3-phenylpropanimidamide (CID 77026727) is 3-(4-bromoanilino)-N'-hydroxy-3-phenylpropanimidamide.
What is the SMILES notation for 3-(4-bromoanilino)-N'-hydroxy-3-phenylpropanimidamide?
The canonical SMILES for 3-(4-bromoanilino)-N'-hydroxy-3-phenylpropanimidamide is NC(CC(Nc1ccc(Br)cc1)c1ccccc1)=NO.
What is the InChIKey of 3-(4-bromoanilino)-N'-hydroxy-3-phenylpropanimidamide?
The InChIKey is IIBYZCFAAOAYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O/c16-12-6-8-13(9-7-12)18-14(10-15(17)19-20)11-4-2-1-3-5-11/h1-9,14,18,20H,10H2,(H2,17,19).
What are the key properties of 3-(4-bromoanilino)-N'-hydroxy-3-phenylpropanimidamide?
3-(4-bromoanilino)-N'-hydroxy-3-phenylpropanimidamide has a molecular weight of 334.22 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromoanilino)-N'-hydroxy-3-phenylpropanimidamide is sourced from PubChem (CID 77026727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).