[(4-nitrophenyl)methyl](pentan-3-yl)amine

• ChemBase ID: 310895
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: [N+](=O)(c1ccc(CNC(CC)CC)cc1)[O-]
• Canonical SMILES: CCC(NCc1ccc(cc1)[N+](=O)[O-])CC
• InChI: InChI=1S/C12H18N2O2/c1-3-11(4-2)13-9-10-5-7-12(8-6-10)14(15)16/h5-8,11,13H,3-4,9H2,1-2H3
• InChIKey: SRQUOYRAULLNEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-nitrophenyl)methyl](pentan-3-yl)amine
• IUPAC Traditional name: [(4-nitrophenyl)methyl](pentan-3-yl)amine
• Synonyms: (1-ethylpropyl)(4-nitrobenzyl)amine

Database IDs

• CAS Number: 418774-60-4
• MDL Number: MFCD01129732

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.09636112
• LogD (pH = 7.4): 1.061257
• Log P: 3.2900066
• Molar Refractivity: 63.8419 cm^3
• Polarizability: 24.752874 Å^3
• Polar Surface Area: 55.17 Å^2