(1-methoxypropan-2-yl)[(3-nitrophenyl)methyl]amine

• ChemBase ID: 311034
• Molecular Formular: C11H16N2O3
• Molecular Mass: 224.25634
• Monoisotopic Mass: 224.11609238
• SMILES: [N+](=O)(c1cc(CNC(COC)C)ccc1)[O-]
• Canonical SMILES: COCC(NCc1cccc(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C11H16N2O3/c1-9(8-16-2)12-7-10-4-3-5-11(6-10)13(14)15/h3-6,9,12H,7-8H2,1-2H3
• InChIKey: BVFCWIVZJMNHLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methoxypropan-2-yl)[(3-nitrophenyl)methyl]amine
• IUPAC Traditional name: (1-methoxypropan-2-yl)[(3-nitrophenyl)methyl]amine
• Synonyms: (2-methoxy-1-methylethyl)(3-nitrobenzyl)amine

Database IDs

• CAS Number: 355382-82-0
• MDL Number: MFCD01135745

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.066534
• LogD (pH = 7.4): 0.5462186
• Log P: 1.8411783
• Molar Refractivity: 61.0888 cm^3
• Polarizability: 23.618088 Å^3
• Polar Surface Area: 64.4 Å^2