N-[(3-bromoadamantan-1-yl)methyl]-2-chloroacetamide

• ChemBase ID: 241785
• Molecular Formular: C13H19BrClNO
• Molecular Mass: 320.65306
• Monoisotopic Mass: 319.03385391
• SMILES: C12(CC3(CC(C1)CC(C2)C3)CNC(=O)CCl)Br
• Canonical SMILES: ClCC(=O)NCC12CC3CC(C1)CC(C2)(C3)Br
• InChI: InChI=1S/C13H19BrClNO/c14-13-4-9-1-10(5-13)3-12(2-9,7-13)8-16-11(17)6-15/h9-10H,1-8H2,(H,16,17)
• InChIKey: SACUFMCUKWGZBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-bromoadamantan-1-yl)methyl]-2-chloroacetamide
• IUPAC Traditional name: N-[(3-bromoadamantan-1-yl)methyl]-2-chloroacetamide
• Synonyms: N-[(3-bromoadamantan-1-yl)methyl]-2-chloroacetamide

Database IDs

• PubChem SID: 164297695
• PubChem CID: 71756877

CALCULATED PROPERTIES

• Log P: 2.381501
• Molar Refractivity: 72.0169 cm^3
• Polarizability: 28.31178 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.788566
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.381501
• LogD (pH = 7.4): 2.3814995

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.826

Product Information

• Purity: 95%