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

• ChemBase ID: 311080
• Molecular Formular: C18H25NO
• Molecular Mass: 271.3972
• Monoisotopic Mass: 271.19361443
• SMILES: C12(NCc3ccc(cc3)OC)CC3CC(C1)CC(C2)C3
• Canonical SMILES: COc1ccc(cc1)CNC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C18H25NO/c1-20-17-4-2-13(3-5-17)12-19-18-9-14-6-15(10-18)8-16(7-14)11-18/h2-5,14-16,19H,6-12H2,1H3
• InChIKey: UIIDLHTYIPNMEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 56916-85-9
• MDL Number: MFCD01475818

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.23741463
• LogD (pH = 7.4): 0.781841
• Log P: 3.46533
• Molar Refractivity: 81.386 cm^3
• Polarizability: 32.465996 Å^3
• Polar Surface Area: 21.26 Å^2