N-{[4-(dimethylamino)phenyl]methyl}adamantan-1-amine

• ChemBase ID: 57834
• Molecular Formular: C19H28N2
• Molecular Mass: 284.43902
• Monoisotopic Mass: 284.22524891
• SMILES: C12(CC3CC(C1)CC(C2)C3)NCc1ccc(cc1)N(C)C
• Canonical SMILES: CN(c1ccc(cc1)CNC12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C19H28N2/c1-21(2)18-5-3-14(4-6-18)13-20-19-10-15-7-16(11-19)9-17(8-15)12-19/h3-6,15-17,20H,7-13H2,1-2H3
• InChIKey: KXTHUTYBUOIBKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(dimethylamino)phenyl]methyl}adamantan-1-amine
• IUPAC Traditional name: N-{[4-(dimethylamino)phenyl]methyl}adamantan-1-amine
• Synonyms: N-[4-(Dimethylamino)benzyl]adamantan-1-amine

Database IDs

• MDL Number: MFCD01475821
• PubChem SID: 162062597
• PubChem CID: 2941746

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4567728
• LogD (pH = 7.4): 0.9191632
• Log P: 3.731045
• Molar Refractivity: 89.3514 cm^3
• Polarizability: 34.791912 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false