2-methyl-4-(2H5)phenylaniline

• ChemBase ID: 160267
• Molecular Formular: C13H13N
• Molecular Mass: 183.24902
• Monoisotopic Mass: 183.10479942
• SMILES: c1(c(ccc(c1)c1ccccc1)N)C
• Canonical SMILES: Nc1ccc(cc1C)c1ccccc1
• InChI: InChI=1S/C13H13N/c1-10-9-12(7-8-13(10)14)11-5-3-2-4-6-11/h2-9H,14H2,1H3
• InChIKey: WAFBISYQIGCOQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(^2H₅)phenylaniline
• IUPAC Traditional name: 2-methyl-4-(^2H₅)phenylaniline
• Synonyms: 2-Methyl-4-phenylaniline; 4-Amino-3-methylbiphenyl; 4-Phenyl-2-methylaniline; 4-Amino-3-methylbiphenylSee A615010

Database IDs

• CAS Number: 63019-98-7
• PubChem SID: 162254402
• PubChem CID: 45038137

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.287378
• LogD (pH = 7.4): 3.3047407
• Log P: 3.3049667
• Molar Refractivity: 60.9358 cm^3
• Polarizability: 24.378351 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Benzene; Dichloromethane
• Apperance: Off-White to Brown Low Melting Solid
• Melting Point: 38-39°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - A615000

Aromatic amine with carcinogenic and mutagenic properties.

REFERENCES

• El-Bayoumy, K., and Hecht, S.S.: J. Labelled Comp. Radiopharm., 18, 973 (1981)