(1-methoxypropan-2-yl)[(4-nitrophenyl)methyl]amine

• ChemBase ID: 311011
• Molecular Formular: C11H16N2O3
• Molecular Mass: 224.25634
• Monoisotopic Mass: 224.11609238
• SMILES: [N+](=O)(c1ccc(CNC(COC)C)cc1)[O-]
• Canonical SMILES: COCC(NCc1ccc(cc1)[N+](=O)[O-])C
• InChI: InChI=1S/C11H16N2O3/c1-9(8-16-2)12-7-10-3-5-11(6-4-10)13(14)15/h3-6,9,12H,7-8H2,1-2H3
• InChIKey: SJNSLXDMVRQGGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methoxypropan-2-yl)[(4-nitrophenyl)methyl]amine
• IUPAC Traditional name: (1-methoxypropan-2-yl)[(4-nitrophenyl)methyl]amine
• Synonyms: (2-methoxy-1-methylethyl)(4-nitrobenzyl)amine

Database IDs

• CAS Number: 444907-60-2
• MDL Number: MFCD02177319

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0885805
• LogD (pH = 7.4): 0.506673
• Log P: 1.8411783
• Molar Refractivity: 61.0888 cm^3
• Polarizability: 23.618036 Å^3
• Polar Surface Area: 64.4 Å^2