2-chloro-N-[(3-chloroadamantan-1-yl)methyl]acetamide

• ChemBase ID: 260526
• Molecular Formular: C13H19Cl2NO
• Molecular Mass: 276.20206
• Monoisotopic Mass: 275.08436959
• SMILES: ClCC(=O)NCC12CC3CC(CC(Cl)(C3)C1)C2
• Canonical SMILES: ClCC(=O)NCC12CC3CC(C1)CC(C2)(C3)Cl
• InChI: InChI=1S/C13H19Cl2NO/c14-6-11(17)16-8-12-2-9-1-10(3-12)5-13(15,4-9)7-12/h9-10H,1-8H2,(H,16,17)
• InChIKey: KBCABADGDHOSMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(3-chloroadamantan-1-yl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(3-chloroadamantan-1-yl)methyl]acetamide
• Synonyms: 2-chloro-N-[(3-chloroadamantan-1-yl)methyl]acetamide

Database IDs

• PubChem SID: 164316436
• PubChem CID: 71758711

CALCULATED PROPERTIES

• Acid pKa: 12.812425
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1960058
• LogD (pH = 7.4): 2.1960044
• Log P: 2.1960058
• Molar Refractivity: 69.0334 cm^3
• Polarizability: 27.39572 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.646

Product Information

• Purity: 95%