ethyl 2-[(adamantan-1-yl)amino]acetate

• ChemBase ID: 264463
• Molecular Formular: C14H23NO2
• Molecular Mass: 237.33792
• Monoisotopic Mass: 237.17287898
• SMILES: C12(NCC(=O)OCC)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CCOC(=O)CNC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C14H23NO2/c1-2-17-13(16)9-15-14-6-10-3-11(7-14)5-12(4-10)8-14/h10-12,15H,2-9H2,1H3
• InChIKey: PVPJAAGRQBJWQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(adamantan-1-yl)amino]acetate
• IUPAC Traditional name: ethyl 2-(adamantan-1-ylamino)acetate
• Synonyms: ethyl 2-(adamantan-1-ylamino)acetate

Database IDs

• MDL Number: MFCD11150614
• PubChem SID: 164320373
• PubChem CID: 11791223

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.27143034
• LogD (pH = 7.4): 1.7005103
• Log P: 1.8792132
• Molar Refractivity: 65.9125 cm^3
• Polarizability: 26.619217 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.781

Product Information

• Purity: 95%