1,4-Benzenediamine, N1-phenyl-, sulfate (2:1)

C₁₂H₁₄N₂O₄SCAS 4698-29-7282.31 g/mol

Open in Covalent MOL file

Primary amine Secondary amine

Properties

Molecular formula: C₁₂H₁₄N₂O₄S
Molar mass: 282.31 g/mol
Exact mass: 282.0674 Da
logP: 2.36Crippen estimate
Polar surface area: 112.7 Å²
H-bond donors / acceptors: 4 / 4
Rotatable bonds: 2

Identifiers

CAS number

4698-29-7

SMILES

Nc1ccc(Nc2ccccc2)cc1.O=S(=O)(O)O

InChIKey

UVVQMPVXSOIGRJ-UHFFFAOYSA-N

InChI

InChI=1S/C12H12N2.H2O4S/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;1-5(2,3)4/h1-9,14H,13H2;(H2,1,2,3,4)

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Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

1,4-Benzenediamine, N-phenyl-, sulfate (2:1)

Work with 1,4-Benzenediamine, N1-phenyl-, sulfate (2:1)

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4,4′-Diaminodiphenylamine sulfate53760-27-386 % similar Aniline sulfate542-16-569 % similar 4-Aminodiphenylamine101-54-268 % similar Benzene-1,4-diamine; hydroxy hydrogen sulfite16245-77-564 % similar Phenylhydrazine sulfate52033-74-659 % similar p-Aminophenol sulfate63084-98-055 % similar 1,3-Phenylenediamine sulfate541-70-852 % similar 5-Amino-2-(phenylamino)benzenesulfonic acid91-30-551 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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