N-[(4-nitrophenyl)methyl]adamantan-1-amine

• ChemBase ID: 310972
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: [N+](=O)(c1ccc(CNC23CC4CC(C2)CC(C3)C4)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)CNC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C17H22N2O2/c20-19(21)16-3-1-12(2-4-16)11-18-17-8-13-5-14(9-17)7-15(6-13)10-17/h1-4,13-15,18H,5-11H2
• InChIKey: XGZKNPFIGODKCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-nitrophenyl)methyl]adamantan-1-amine
• IUPAC Traditional name: N-[(4-nitrophenyl)methyl]adamantan-1-amine
• Synonyms: 1-adamantyl(4-nitrobenzyl)amine

Database IDs

• CAS Number: 206053-11-4
• MDL Number: MFCD01826549

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.35290873
• LogD (pH = 7.4): 1.1686776
• Log P: 3.5629852
• Molar Refractivity: 81.2433 cm^3
• Polarizability: 31.775349 Å^3
• Polar Surface Area: 55.17 Å^2