N-(adamantan-1-yl)-3-chloropropanamide

• ChemBase ID: 81872
• Molecular Formular: C13H20ClNO
• Molecular Mass: 241.757
• Monoisotopic Mass: 241.12334195
• SMILES: N(C12CC3CC(C1)CC(C2)C3)C(=O)CCCl
• Canonical SMILES: ClCCC(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C13H20ClNO/c14-2-1-12(16)15-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,1-8H2,(H,15,16)
• InChIKey: SHWIIKLJYCCNSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-1-yl)-3-chloropropanamide
• IUPAC Traditional name: N-(adamantan-1-yl)-3-chloropropanamide
• Synonyms: N1-(1-adamantyl)-3-chloropropanamide

Database IDs

• MDL Number: MFCD00219344
• PubChem SID: 162068991
• PubChem CID: 64243

CALCULATED PROPERTIES

• Acid pKa: 14.252502
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0591497
• LogD (pH = 7.4): 2.0591507
• Log P: 2.0591507
• Molar Refractivity: 64.432 cm^3
• Polarizability: 25.525955 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true