N-[(2-methoxyphenyl)methyl]adamantan-1-amine

• ChemBase ID: 311019
• Molecular Formular: C18H25NO
• Molecular Mass: 271.3972
• Monoisotopic Mass: 271.19361443
• SMILES: C12(NCc3c(OC)cccc3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: COc1ccccc1CNC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C18H25NO/c1-20-17-5-3-2-4-16(17)12-19-18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,13-15,19H,6-12H2,1H3
• InChIKey: MIQSIHPLVJIADK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxyphenyl)methyl]adamantan-1-amine
• IUPAC Traditional name: N-[(2-methoxyphenyl)methyl]adamantan-1-amine
• Synonyms: 1-adamantyl(2-methoxybenzyl)amine

Database IDs

• CAS Number: 332108-40-4
• MDL Number: MFCD01826586

CALCULATED PROPERTIES

• Log P: 3.46533
• Molar Refractivity: 81.386 cm^3
• Polarizability: 32.466244 Å^3
• Polar Surface Area: 21.26 Å^2
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2649105
• LogD (pH = 7.4): 1.1751083