3,3'-dimethyl-N,N'-diacetylbenzidine
Basic information
- CAS
3546-11-0- Standard SMILES
CC(=O)Nc1ccc(-c2ccc(NC(C)=O)cc2C)c(C)c1- InChIKey
BASVNEYNSWZEGT-UHFFFAOYSA-N- Molecular formula
- C18H20N2O2
- Average molar mass
- 296.4 g/mol
- Monoisotopic mass
- 296.15247789
Overview
urinary metabolite of ortho-toluidine
Names & identifiers
- Preferred name
- 3,3'-dimethyl-N,N'-diacetylbenzidine
- IUPAC
- N-[4-(4-acetamido-2-methylphenyl)-3-methylphenyl]acetamide
- English name
- 3,3'-dimethyl-N,N'-diacetylbenzidine
- Molecular formula
- C18H20N2O2
- Molecular weight
- 296.36
Names & synonyms
3,3'-Dimethyl-N,N'-diacetylbenzidineRefChem:906973546-11-0N-[4-(4-acetamido-2-methylphenyl)-3-methylphenyl]acetamideBRN 3379784Oprea1_7809064-13-00-00420 (Beilstein Handbook Reference)N-[4'-(acetylamino)-2,2'-dimethyl[1,1'-biphenyl]-4-yl]acetamideAKOS024275105ST010167N-[4-(4-acetamido-2-methyl-phenyl)-3-methyl-phenyl]acetamideN-{4-[4-(acetylamino)-2-methylphenyl]-3-methylphenyl}acetamide
Show more names
N,N'-diacetyl-3,3'-dimethylbenzidine3',3'''-Dimethyl-4',4'''-biacetanilideN-(4'-ACETYLAMINO-3,3'-DIMETHYL-BIPHENYL-4-YL)-ACETAMIDEN-(4'-ACETYLAMINO-3,3'-DIMETHYL-BIPHENYL-4-YL)-ACETAMIDEAcetamide, N,N'-(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis-
Database identifiers
- CAS
3546-11-0- PubChem CID
- 19073
- Nikkaji
- J36.103H
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 58.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 372
Physicochemical properties
- Melting point
- 312 °C · 312 °C
- Boiling point
- 437.96 °C · 437.96°C (rough estimate)
- Density
- 1.1499 · 1.1499 (rough estimate)
- refractive index
- 1.57 · 1.5700 (estimate)
- pka
- 14.58 · 14.58±0.70(Predicted)
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Compound notes
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