1-[3-(4-chlorophenyl)adamantan-1-yl]ethan-1-amine

• ChemBase ID: 310362
• Molecular Formular: C18H24ClN
• Molecular Mass: 289.84286
• Monoisotopic Mass: 289.15972745
• SMILES: C12(CC3(CC(C1)CC(C2)C3)C(N)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C12CC3CC(C1)CC(C2)(C3)C(N)C
• InChI: InChI=1S/C18H24ClN/c1-12(20)17-7-13-6-14(8-17)10-18(9-13,11-17)15-2-4-16(19)5-3-15/h2-5,12-14H,6-11,20H2,1H3
• InChIKey: LVLNLBXCIHLMQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-chlorophenyl)adamantan-1-yl]ethan-1-amine
• IUPAC Traditional name: 1-[3-(4-chlorophenyl)adamantan-1-yl]ethanamine
• Synonyms: 1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine

Database IDs

• CAS Number: 412956-99-1
• MDL Number: MFCD01825566

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2323431
• LogD (pH = 7.4): 1.6918085
• Log P: 4.2549014
• Molar Refractivity: 83.897 cm^3
• Polarizability: 33.558475 Å^3
• Polar Surface Area: 26.02 Å^2