[(3-nitrophenyl)methyl](propan-2-yl)amine

• ChemBase ID: 310844
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: [N+](=O)(c1cc(CNC(C)C)ccc1)[O-]
• Canonical SMILES: CC(NCc1cccc(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C10H14N2O2/c1-8(2)11-7-9-4-3-5-10(6-9)12(13)14/h3-6,8,11H,7H2,1-2H3
• InChIKey: WKELDPMQVANRBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-nitrophenyl)methyl](propan-2-yl)amine
• IUPAC Traditional name: isopropyl[(3-nitrophenyl)methyl]amine
• Synonyms: N-(3-nitrobenzyl)propan-2-amine

Database IDs

• CAS Number: 90390-05-9
• MDL Number: MFCD01653977

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8934391
• LogD (pH = 7.4): 0.3482783
• Log P: 2.2449617
• Molar Refractivity: 54.7939 cm^3
• Polarizability: 21.071636 Å^3
• Polar Surface Area: 55.17 Å^2