2-methyl-1-(4-nitrophenyl)propan-2-amine

• ChemBase ID: 813899
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: C(C(C)(N)C)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CC(Cc1ccc(cc1)[N+](=O)[O-])(N)C
• InChI: InChI=1S/C10H14N2O2/c1-10(2,11)7-8-3-5-9(6-4-8)12(13)14/h3-6H,7,11H2,1-2H3
• InChIKey: YJTXREMGWWXMCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(4-nitrophenyl)propan-2-amine
• IUPAC Traditional name: 2-methyl-1-(4-nitrophenyl)propan-2-amine
• Synonyms: 2-methyl-1-(4-nitrophenyl)propan-2-amine

Database IDs

• CAS Number: 82408-64-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.998027
• LogD (pH = 7.4): -0.54603904
• Log P: 2.0248113
• Molar Refractivity: 54.6639 cm^3
• Polarizability: 20.997974 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%