N-[(2-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase ID: 310890
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: [N+](=O)(c1c(CNC2c3c(CCC2)cccc3)cccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1CNC1CCCc2c1cccc2
• InChI: InChI=1S/C17H18N2O2/c20-19(21)17-11-4-2-7-14(17)12-18-16-10-5-8-13-6-1-3-9-15(13)16/h1-4,6-7,9,11,16,18H,5,8,10,12H2
• InChIKey: LSFDTNIDCYJSIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC Traditional name: N-[(2-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
• Synonyms: (2-nitrobenzyl)1,2,3,4-tetrahydronaphthalen-1-ylamine

Database IDs

• CAS Number: 355383-24-3
• MDL Number: MFCD01135879

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3864304
• LogD (pH = 7.4): 3.062492
• Log P: 4.184845
• Molar Refractivity: 82.4209 cm^3
• Polarizability: 31.700823 Å^3
• Polar Surface Area: 55.17 Å^2