[3-(3,4-dimethylphenyl)adamantan-1-yl]methanamine

• ChemBase ID: 24949
• Molecular Formular: C19H27N
• Molecular Mass: 269.42438
• Monoisotopic Mass: 269.21434987
• SMILES: C12(c3cc(c(cc3)C)C)CC3(CC(C1)CC(C2)C3)CN
• Canonical SMILES: NCC12CC3CC(C1)CC(C2)(C3)c1ccc(c(c1)C)C
• InChI: InChI=1S/C19H27N/c1-13-3-4-17(5-14(13)2)19-9-15-6-16(10-19)8-18(7-15,11-19)12-20/h3-5,15-16H,6-12,20H2,1-2H3
• InChIKey: HDLFKUFFYZVAIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3,4-dimethylphenyl)adamantan-1-yl]methanamine
• IUPAC Traditional name: [3-(3,4-dimethylphenyl)adamantan-1-yl]methanamine
• Synonyms: [3-(3,4-Dimethylphenyl)-1-adamantyl]methylamine

Database IDs

• MDL Number: MFCD01821206
• PubChem SID: 160988256
• PubChem CID: 2828186

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2461263
• LogD (pH = 7.4): 1.868846
• Log P: 4.2611246
• Molar Refractivity: 84.7558 cm^3
• Polarizability: 33.43686 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false