(1S)-1-(4-nitrophenyl)ethan-1-amine

• ChemBase ID: 281823
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: [N+](=O)(c1ccc(cc1)[C@@H](N)C)[O-]
• Canonical SMILES: C[C@@H](c1ccc(cc1)[N+](=O)[O-])N
• InChI: InChI=1S/C8H10N2O2/c1-6(9)7-2-4-8(5-3-7)10(11)12/h2-6H,9H2,1H3/t6-/m0/s1
• InChIKey: RAEVOBPXEHVUFY-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(4-nitrophenyl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-(4-nitrophenyl)ethanamine
• Synonyms: (1S)-1-(4-nitrophenyl)ethan-1-amine; (S)-4-Nitro-alpha-methylbenzylamine

Database IDs

• CAS Number: 4187-53-5
• MDL Number: MFCD00137390
• PubChem SID: 180667354
• PubChem CID: 1268055

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5264384
• LogD (pH = 7.4): -0.5429115
• Log P: 1.4555734
• Molar Refractivity: 45.2707 cm^3
• Polarizability: 17.394548 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.146

Product Information

• Purity: 95%; 95+%