1-(2-amino-2-methylpropoxy)adamantane

• ChemBase ID: 19070
• Molecular Formular: C14H25NO
• Molecular Mass: 223.3544
• Monoisotopic Mass: 223.19361443
• SMILES: C12(OCC(N)(C)C)CC3CC(C2)CC(C1)C3
• Canonical SMILES: CC(COC12CC3CC(C2)CC(C1)C3)(N)C
• InChI: InChI=1S/C14H25NO/c1-13(2,15)9-16-14-6-10-3-11(7-14)5-12(4-10)8-14/h10-12H,3-9,15H2,1-2H3
• InChIKey: CWJVYUABPMAAHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-2-methylpropoxy)adamantane
• IUPAC Traditional name: 1-(2-amino-2-methylpropoxy)adamantane
• Synonyms: 2-(Adamantan-1-yloxy)-1,1-dimethyl-ethylamine

Database IDs

• MDL Number: MFCD03768214
• PubChem SID: 160982377
• PubChem CID: 4211065

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.899869
• LogD (pH = 7.4): -0.29526496
• Log P: 2.1161237
• Molar Refractivity: 65.6361 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