1-(2-aminoethoxy)adamantane

• ChemBase ID: 72227
• Molecular Formular: C12H21NO
• Molecular Mass: 195.30124
• Monoisotopic Mass: 195.1623143
• SMILES: C12(CC3CC(C2)CC(C1)C3)OCCN
• Canonical SMILES: NCCOC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C12H21NO/c13-1-2-14-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,1-8,13H2
• InChIKey: SSMRLTOOLLVHLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)adamantane
• IUPAC Traditional name: 1-(2-aminoethoxy)adamantane
• Synonyms: [2-(1-Adamantyloxy)ethyl]amine

Database IDs

• PubChem SID: 162104060
• PubChem CID: 2060977

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5640398
• LogD (pH = 7.4): -0.58768433
• Log P: 1.418972
• Molar Refractivity: 56.5791 cm^3
• Polarizability: 22.865683 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT