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

• ChemBase ID: 311096
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: [N+](=O)(c1cc(CNC2c3c(CCC2)cccc3)ccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)CNC1CCCc2c1cccc2
• InChI: InChI=1S/C17H18N2O2/c20-19(21)15-8-3-5-13(11-15)12-18-17-10-4-7-14-6-1-2-9-16(14)17/h1-3,5-6,8-9,11,17-18H,4,7,10,12H2
• InChIKey: YGDUKMKCNPONLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 353779-33-6
• MDL Number: MFCD01135403

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1894839
• LogD (pH = 7.4): 2.718948
• Log P: 4.184845
• Molar Refractivity: 82.4209 cm^3
• Polarizability: 31.700478 Å^3
• Polar Surface Area: 55.17 Å^2