2-(adamantan-1-yl)ethan-1-amine

• ChemBase ID: 35242
• Molecular Formular: C12H21N
• Molecular Mass: 179.30184
• Monoisotopic Mass: 179.16739968
• SMILES: C12(CC3CC(C1)CC(C2)C3)CCN
• Canonical SMILES: NCCC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C12H21N/c13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,1-8,13H2
• InChIKey: SNJMEUDNDRSJAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(adamantan-1-yl)ethanamine
• Synonyms: 2-(1-Adamantyl)ethanamine

Database IDs

• CAS Number: 26482-53-1
• MDL Number: MFCD00233043
• PubChem SID: 160998549
• PubChem CID: 64245

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9345484
• LogD (pH = 7.4): -0.504761
• Log P: 2.089092
• Molar Refractivity: 54.8583 cm^3
• Polarizability: 22.19729 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