3-(2-bromo-4-methylanilino)-N'-hydroxy-2-phenylpropanimidamide

C16H18BrN3O — CID 77043936

IUPAC3-(2-bromo-4-methylanilino)-N'-hydroxy-2-phenylpropanimidamide
SMILESCc1ccc(NCC(C(N)=NO)c2ccccc2)c(Br)c1
InChIInChI=1S/C16H18BrN3O/c1-11-7-8-15(14(17)9-11)19-10-13(16(18)20-21)12-5-3-2-4-6-12/h2-9,13,19,21H,10H2,1H3,(H2,18,20)
InChIKeySSTGXPMVVKVIRW-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.70
Rot. Bonds5

About 3-(2-bromo-4-methylanilino)-N'-hydroxy-2-phenylpropanimidamide

3-(2-bromo-4-methylanilino)-N'-hydroxy-2-phenylpropanimidamide (PubChem CID 77043936) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 3-(2-bromo-4-methylanilino)-N'-hydroxy-2-phenylpropanimidamide.

Molecular Properties

Compound Name3-(2-bromo-4-methylanilino)-N'-hydroxy-2-phenylpropanimidamide
PubChem CID77043936
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name3-(2-bromo-4-methylanilino)-N'-hydroxy-2-phenylpropanimidamide
SMILESCc1ccc(NCC(C(N)=NO)c2ccccc2)c(Br)c1
InChIInChI=1S/C16H18BrN3O/c1-11-7-8-15(14(17)9-11)19-10-13(16(18)20-21)12-5-3-2-4-6-12/h2-9,13,19,21H,10H2,1H3,(H2,18,20)
InChIKeySSTGXPMVVKVIRW-UHFFFAOYSA-N
XLogP3.70
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.70
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-(2-bromo-4-fluoroanilino)-N'-hydroxy-2-phenylpropanimidamide
CID 77043766
3-(3-bromo-2-methylanilino)-N'-hydroxy-2-phenylpropanimidamide
CID 107635829
3-(3-bromo-4-methylanilino)-N'-hydroxy-2-phenylpropanimidamide
CID 77043774
N'-hydroxy-3-[(3-methylphenyl)methylamino]-2-phenylpropanimidamide
CID 77044102
N'-hydroxy-2-phenyl-3-(1-phenylethylamino)propanimidamide
CID 77043722
2-amino-3-(2-bromo-4-methylanilino)propanoic acid
CID 103231660
2-[(2S)-3-(2-bromo-4-methylanilino)-2-hydroxypropyl]guanidine
CID 6543362
3-(butan-2-ylamino)-N'-hydroxy-2-phenylpropanimidamide
CID 77043803
3-[(4-bromophenyl)methylamino]-N'-hydroxy-2-phenylpropanimidamide
CID 77043527
N-benzyl-2-bromo-4-methylaniline
CID 11242845
3-(but-2-ynylamino)-N'-hydroxy-2-phenylpropanimidamide
CID 113464676
1-(2-bromo-4-methylanilino)butan-2-ol
CID 60886416

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methylanilino)-N'-hydroxy-2-phenylpropanimidamide?
The IUPAC name of 3-(2-bromo-4-methylanilino)-N'-hydroxy-2-phenylpropanimidamide (CID 77043936) is 3-(2-bromo-4-methylanilino)-N'-hydroxy-2-phenylpropanimidamide.
What is the SMILES notation for 3-(2-bromo-4-methylanilino)-N'-hydroxy-2-phenylpropanimidamide?
The canonical SMILES for 3-(2-bromo-4-methylanilino)-N'-hydroxy-2-phenylpropanimidamide is Cc1ccc(NCC(C(N)=NO)c2ccccc2)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4-methylanilino)-N'-hydroxy-2-phenylpropanimidamide?
The InChIKey is SSTGXPMVVKVIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-11-7-8-15(14(17)9-11)19-10-13(16(18)20-21)12-5-3-2-4-6-12/h2-9,13,19,21H,10H2,1H3,(H2,18,20).
What are the key properties of 3-(2-bromo-4-methylanilino)-N'-hydroxy-2-phenylpropanimidamide?
3-(2-bromo-4-methylanilino)-N'-hydroxy-2-phenylpropanimidamide has a molecular weight of 348.24 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-methylanilino)-N'-hydroxy-2-phenylpropanimidamide is sourced from PubChem (CID 77043936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).