2-(3-nitrophenyl)propan-2-amine

• ChemBase ID: 813891
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: CC(C)(N)c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)C(N)(C)C
• InChI: InChI=1S/C9H12N2O2/c1-9(2,10)7-4-3-5-8(6-7)11(12)13/h3-6H,10H2,1-2H3
• InChIKey: CEZRKQPYDYPVBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-nitrophenyl)propan-2-amine
• IUPAC Traditional name: 2-(3-nitrophenyl)propan-2-amine
• Synonyms: 2-(3-nitrophenyl)propan-2-amine

Database IDs

• CAS Number: 1030137-68-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2571898
• LogD (pH = 7.4): -0.36418366
• Log P: 1.7361501
• Molar Refractivity: 49.9089 cm^3
• Polarizability: 19.231762 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%