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

• ChemBase ID: 310853
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: [N+](=O)(c1ccc(CNC2c3c(CCC2)cccc3)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)CNC1CCCc2c1cccc2
• InChI: InChI=1S/C17H18N2O2/c20-19(21)15-10-8-13(9-11-15)12-18-17-7-3-5-14-4-1-2-6-16(14)17/h1-2,4,6,8-11,17-18H,3,5,7,12H2
• InChIKey: SXADGYYMOIHTNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 355381-61-2
• MDL Number: MFCD01135225

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1721631
• LogD (pH = 7.4): 2.6798809
• Log P: 4.184845
• Molar Refractivity: 82.4209 cm^3
• Polarizability: 31.700424 Å^3
• Polar Surface Area: 55.17 Å^2