1-(2-aminoethoxy)-3,5-dimethyladamantane

• ChemBase ID: 19071
• Molecular Formular: C14H25NO
• Molecular Mass: 223.3544
• Monoisotopic Mass: 223.19361443
• SMILES: C12(CC3(CC(C1)(CC(C2)C3)C)C)OCCN
• Canonical SMILES: NCCOC12CC3CC(C2)(CC(C1)(C3)C)C
• InChI: InChI=1S/C14H25NO/c1-12-5-11-6-13(2,8-12)10-14(7-11,9-12)16-4-3-15/h11H,3-10,15H2,1-2H3
• InChIKey: WQXMVAGRSICDSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-3,5-dimethyladamantane
• IUPAC Traditional name: 1-(2-aminoethoxy)-3,5-dimethyladamantane
• Synonyms: 2-[(3,5-dimethyl-1-adamantyl)oxy]ethanamine; 2-(3,5-Dimethyl-adamantan-1-yloxy)-ethylamine

Database IDs

• CAS Number: 887405-40-5
• MDL Number: MFCD08445731
• PubChem SID: 160982378
• PubChem CID: 303801

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9639456
• LogD (pH = 7.4): 0.012410017
• Log P: 2.0190663
• Molar Refractivity: 65.5293 cm^3
• Polarizability: 26.553984 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false